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N,N-Dimethylaminobutane |
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ID: API-42832 CAS:927-62-8 Supplier:APIchem SMILES:N(CCCC)(C)C ChemMol.com FORMULA: C6H15N
MASS: 101.1900
EXACT MASS: 101.1204495
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.7321 0.0000
C 3 1.0000 1.0001 0.0000
C 4 2.6458 1.0000 1.7321 0.0000
C 5 3.4641 1.7320 2.6458 1.0000 0.0000
C 6 1.0000 2.6458 1.7320 3.4641 4.3589 0.0000
C 7 1.0000 2.0000 1.7320 3.0000 3.6055 1.7320
H 8 1.4156 0.6199 1.0812 1.5967 2.1828 2.4060
H 9 2.1829 0.6199 1.5968 1.0812 1.4155 3.1512
H 10 1.5968 1.0813 0.6201 1.4156 2.4059 2.1829
H 11 1.0813 1.5968 0.6200 2.1829 3.1512 1.4156
H 12 3.1512 1.5967 2.1829 0.6200 1.0813 3.8917
H 13 2.4060 1.0813 1.4157 0.6200 1.5967 3.1022
H 14 3.1995 1.5200 2.5121 1.1766 0.6200 4.1517
H 15 4.0131 2.2901 3.2380 1.6200 0.6201 4.9340
H 16 3.8121 2.1114 2.9083 1.1766 0.6200 4.6402
H 17 1.1766 2.5121 1.5200 3.1995 4.1517 0.6200
H 18 1.6199 3.2380 2.2900 4.0130 4.9339 0.6200
H 19 1.1766 2.9083 2.1114 3.8121 4.6402 0.6200
H 20 1.1766 2.5559 2.1114 3.5505 4.2047 1.5200
H 21 1.6200 2.3716 2.2901 3.3533 3.8242 2.2901
H 22 1.1766 1.4956 1.5200 2.4825 3.0148 2.1114
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 1.4333 0.0000
H 9 2.1944 0.7970 0.0000
H 10 2.3452 1.4515 1.6888 0.0000
H 11 2.0296 1.6889 2.2064 0.7971 0.0000
H 12 3.5889 2.2063 1.6888 1.7320 2.5291 0.0000
H 13 2.9562 1.6888 1.4515 0.9350 1.7321 0.7970
H 14 3.1879 1.8216 1.0254 2.4199 3.0828 1.5201
H 15 4.0602 2.6726 1.8778 3.0232 3.7600 1.6310
H 16 4.0750 2.6419 1.9300 2.5475 3.3355 0.8924
H 17 2.1114 2.4199 3.0828 1.8217 1.0254 3.5531
H 18 2.2900 3.0231 3.7599 2.6726 1.8777 4.4026
H 19 1.5200 2.5475 3.3355 2.6421 1.9300 4.2935
H 20 0.6200 2.0229 2.8003 2.7299 2.2546 4.1207
H 21 0.6200 1.7578 2.4188 2.8867 2.6368 3.9640
H 22 0.6200 0.8860 1.5993 2.0775 1.9809 3.0901
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.7880 0.0000
H 15 2.2128 0.8769 0.0000
H 16 1.6343 1.2399 0.8768 0.0000
H 17 2.7563 4.0301 4.7520 4.3589 0.0000
H 18 3.6063 4.7519 5.5188 5.1842 0.8768 0.0000
H 19 3.5240 4.3589 5.1843 4.9832 1.2399 0.8768
H 20 3.4425 3.8024 4.6723 4.6551 2.0379 1.9721
H 21 3.4018 3.3349 4.2101 4.3470 2.7145 2.8059
H 22 2.5290 2.5761 3.4508 3.5086 2.3520 2.7144
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 1.1121 0.0000
H 21 1.9721 0.8768 0.0000
H 22 2.0379 1.2400 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.3083422429
C 2 -0.0404716062
C 3 -0.0016984587
C 4 -0.0547542515
C 5 -0.0652364124
C 6 -0.0130504047
C 7 -0.0130504047
H 8 0.0277471810
H 9 0.0277471810
H 10 0.0426284707
H 11 0.0426284707
H 12 0.0263041552
H 13 0.0263041552
H 14 0.0229780141
H 15 0.0229780141
H 16 0.0229780141
H 17 0.0390516875
H 18 0.0390516875
H 19 0.0390516875
H 20 0.0390516875
H 21 0.0390516875
H 22 0.0390516875
BOND ANGLES
6 1 3 C3 N3 C3 119.999
1 3 10 N3 C3 HC 160.003
1 3 11 N3 C3 HC 80.006
7 1 3 C3 N3 C3 120.001
1 3 10 N3 C3 HC 160.003
1 3 11 N3 C3 HC 80.006
3 1 6 C3 N3 C3 119.999
1 6 17 N3 C3 HC 89.999
1 6 18 N3 C3 HC 179.974
1 6 19 N3 C3 HC 90.001
7 1 6 C3 N3 C3 120.001
1 6 17 N3 C3 HC 89.999
1 6 18 N3 C3 HC 179.974
1 6 19 N3 C3 HC 90.001
3 1 7 C3 N3 C3 120.001
1 7 20 N3 C3 HC 90.000
1 7 21 N3 C3 HC 179.974
1 7 22 N3 C3 HC 90.000
6 1 7 C3 N3 C3 120.001
1 7 20 N3 C3 HC 90.000
1 7 21 N3 C3 HC 179.974
1 7 22 N3 C3 HC 90.000
4 2 3 C3 C3 C3 120.001
2 3 10 C3 C3 HC 79.996
2 3 11 C3 C3 HC 159.993
8 2 3 HC C3 C3 79.997
2 3 10 C3 C3 HC 79.996
2 3 11 C3 C3 HC 159.993
9 2 3 HC C3 C3 159.999
2 3 10 C3 C3 HC 79.996
2 3 11 C3 C3 HC 159.993
3 2 4 C3 C3 C3 120.001
2 4 5 C3 C3 C3 119.999
2 4 12 C3 C3 HC 159.996
2 4 13 C3 C3 HC 80.006
8 2 4 HC C3 C3 160.002
2 4 5 C3 C3 C3 119.999
2 4 12 C3 C3 HC 159.996
2 4 13 C3 C3 HC 80.006
9 2 4 HC C3 C3 80.000
2 4 5 C3 C3 C3 119.999
2 4 12 C3 C3 HC 159.996
2 4 13 C3 C3 HC 80.006
3 2 8 C3 C3 HC 79.997
4 2 8 C3 C3 HC 160.002
9 2 8 HC C3 HC 80.002
3 2 9 C3 C3 HC 159.999
4 2 9 C3 C3 HC 80.000
8 2 9 HC C3 HC 80.002
11 3 10 HC C3 HC 79.997
10 3 11 HC C3 HC 79.997
12 4 5 HC C3 C3 80.006
4 5 14 C3 C3 HC 89.999
4 5 15 C3 C3 HC 179.974
4 5 16 C3 C3 HC 90.001
13 4 5 HC C3 C3 159.996
4 5 14 C3 C3 HC 89.999
4 5 15 C3 C3 HC 179.974
4 5 16 C3 C3 HC 90.001
5 4 12 C3 C3 HC 80.006
13 4 12 HC C3 HC 79.990
5 4 13 C3 C3 HC 159.996
12 4 13 HC C3 HC 79.990
15 5 14 HC C3 HC 90.005
16 5 14 HC C3 HC 179.974
14 5 15 HC C3 HC 90.005
16 5 15 HC C3 HC 89.995
14 5 16 HC C3 HC 179.974
15 5 16 HC C3 HC 89.995
18 6 17 HC C3 HC 90.000
19 6 17 HC C3 HC 179.974
17 6 18 HC C3 HC 90.000
19 6 18 HC C3 HC 90.000
17 6 19 HC C3 HC 179.974
18 6 19 HC C3 HC 90.000
21 7 20 HC C3 HC 90.000
22 7 20 HC C3 HC 179.974
20 7 21 HC C3 HC 90.000
22 7 21 HC C3 HC 90.000
20 7 22 HC C3 HC 179.974
21 7 22 HC C3 HC 90.000
TORSION ANGLES
6 1 3 2 179.974
6 1 3 10 0.026
6 1 3 11 0.026
7 1 3 2 0.026
7 1 3 10 179.974
7 1 3 11 179.974
3 1 6 17 0.026
3 1 6 18 0.026
3 1 6 19 179.974
7 1 6 17 179.974
7 1 6 18 179.974
7 1 6 19 0.026
3 1 7 20 179.974
3 1 7 21 180.000
3 1 7 22 0.026
6 1 7 20 0.026
6 1 7 21 180.000
6 1 7 22 179.974
4 2 3 1 179.974
4 2 3 10 0.026
4 2 3 11 0.026
8 2 3 1 0.026
8 2 3 10 179.974
8 2 3 11 179.974
9 2 3 1 0.026
9 2 3 10 179.974
9 2 3 11 179.974
3 2 4 5 179.974
3 2 4 12 0.026
3 2 4 13 0.026
8 2 4 5 0.026
8 2 4 12 179.974
8 2 4 13 179.974
9 2 4 5 0.026
9 2 4 12 179.974
9 2 4 13 179.974
2 4 5 14 0.026
2 4 5 15 179.974
2 4 5 16 179.974
12 4 5 14 179.974
12 4 5 15 0.026
12 4 5 16 0.026
13 4 5 14 179.974
13 4 5 15 0.026
13 4 5 16 0.026
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