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2,5-Dihydro-1-methyl-1H-phosphole 1-oxide |
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ID: API-42866 CAS:930-38-1 Supplier:APIchem SMILES:P1(=O)(CC=CC1)C ChemMol.com FORMULA: C5H9OP
MASS: 116.0981
EXACT MASS: 116.0391015
INTERATOMIC DISTANCES
P 1 O 2 C 3 C 4 C 5 C 6
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P 1 0.0000
O 2 1.0000 0.0000
C 3 1.0000 1.4142 0.0000
C 4 1.0000 1.9754 1.6180 0.0000
C 5 1.0000 1.1756 1.9754 1.4142 0.0000
C 6 1.6180 2.3494 0.9999 1.6180 2.5876 0.0000
C 7 1.6180 2.5876 1.6180 0.9999 2.3494 1.0000
H 8 1.1202 1.0107 0.6201 2.0014 1.9111 1.6116
H 9 1.6116 1.8273 0.6200 2.1989 2.5638 1.1202
H 10 1.6116 2.5638 2.1989 0.6200 1.8273 2.0014
H 11 1.1202 1.9111 2.0014 0.6201 1.0107 2.1989
H 12 1.1766 1.7163 2.1610 1.0698 0.6200 2.5417
H 13 1.6200 1.6196 2.5895 1.9038 0.6200 3.1981
H 14 1.1767 0.7662 1.9757 1.9038 0.6201 2.7749
H 15 2.2159 2.8628 1.4537 2.2159 3.1981 0.6200
H 16 2.2159 3.1981 2.2159 1.4537 2.8628 1.4537
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 2.1989 0.0000
H 9 2.0014 0.8297 0.0000
H 10 1.1202 2.6162 2.7508 0.0000
H 11 1.6116 2.2380 2.6162 0.8297 0.0000
H 12 2.0691 2.2633 2.7794 1.3160 0.4963 0.0000
H 13 2.8851 2.4786 3.1690 2.1917 1.3716 0.8768
H 14 2.7437 1.7180 2.4880 2.3908 1.6017 1.2400
H 15 1.4537 2.0058 1.3047 2.5412 2.8093 3.1611
H 16 0.6200 2.8093 2.5412 1.3047 2.0058 2.4952
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 0.8768 0.0000
H 15 3.8117 3.3515 0.0000
H 16 3.3522 3.3068 1.7288 0.0000
ATOMIC CHARGES
P 1 0.0932692083
O 2 -0.3206397794
C 3 0.0191113514
C 4 0.0191113514
C 5 -0.0103663774
C 6 -0.0804501924
C 7 -0.0804501924
H 8 0.0384490298
H 9 0.0384490298
H 10 0.0384490298
H 11 0.0384490298
H 12 0.0306406538
H 13 0.0306406538
H 14 0.0306406538
H 15 0.0573482749
H 16 0.0573482749
BOND ANGLES
3 1 2 C3 P O2 90.000
4 1 2 C3 P O2 162.003
5 1 2 C3 P O2 72.003
2 1 3 O2 P C3 90.000
1 3 6 P C3 C2 108.001
1 3 8 P C3 HC 83.996
1 3 9 P C3 HC 167.992
4 1 3 C3 P C3 107.997
1 3 6 P C3 C2 108.001
1 3 8 P C3 HC 83.996
1 3 9 P C3 HC 167.992
5 1 3 C3 P C3 162.003
1 3 6 P C3 C2 108.001
1 3 8 P C3 HC 83.996
1 3 9 P C3 HC 167.992
2 1 4 O2 P C3 162.003
1 4 7 P C3 C2 108.001
1 4 10 P C3 HC 167.992
1 4 11 P C3 HC 83.996
3 1 4 C3 P C3 107.997
1 4 7 P C3 C2 108.001
1 4 10 P C3 HC 167.992
1 4 11 P C3 HC 83.996
5 1 4 C3 P C3 90.000
1 4 7 P C3 C2 108.001
1 4 10 P C3 HC 167.992
1 4 11 P C3 HC 83.996
2 1 5 O2 P C3 72.003
1 5 12 P C3 HC 90.004
1 5 13 P C3 HC 179.974
1 5 14 P C3 HC 90.004
3 1 5 C3 P C3 162.003
1 5 12 P C3 HC 90.004
1 5 13 P C3 HC 179.974
1 5 14 P C3 HC 90.004
4 1 5 C3 P C3 90.000
1 5 12 P C3 HC 90.004
1 5 13 P C3 HC 179.974
1 5 14 P C3 HC 90.004
8 3 6 HC C3 C2 168.003
3 6 7 C3 C2 C2 108.000
3 6 15 C3 C2 HC 126.002
9 3 6 HC C3 C2 84.007
3 6 7 C3 C2 C2 108.000
3 6 15 C3 C2 HC 126.002
6 3 8 C2 C3 HC 168.003
9 3 8 HC C3 HC 83.996
6 3 9 C2 C3 HC 84.007
8 3 9 HC C3 HC 83.996
10 4 7 HC C3 C2 84.007
4 7 16 C3 C2 HC 126.002
11 4 7 HC C3 C2 168.003
4 7 16 C3 C2 HC 126.002
7 4 10 C2 C3 HC 84.007
11 4 10 HC C3 HC 83.996
7 4 11 C2 C3 HC 168.003
10 4 11 HC C3 HC 83.996
13 5 12 HC C3 HC 90.000
14 5 12 HC C3 HC 179.974
12 5 13 HC C3 HC 90.000
14 5 13 HC C3 HC 89.993
12 5 14 HC C3 HC 179.974
13 5 14 HC C3 HC 89.993
15 6 7 HC C2 C2 125.997
6 7 16 C2 C2 HC 125.997
7 6 15 C2 C2 HC 125.997
TORSION ANGLES
2 1 3 6 179.974
2 1 3 8 0.026
2 1 3 9 0.026
4 1 3 6 0.026
4 1 3 8 179.974
4 1 3 9 179.974
5 1 3 6 179.974
5 1 3 8 0.026
5 1 3 9 0.026
2 1 4 7 179.974
2 1 4 10 0.026
2 1 4 11 0.026
3 1 4 7 0.026
3 1 4 10 179.974
3 1 4 11 179.974
5 1 4 7 179.974
5 1 4 10 0.026
5 1 4 11 0.026
2 1 5 12 179.974
2 1 5 13 0.026
2 1 5 14 0.026
3 1 5 12 179.974
3 1 5 13 0.026
3 1 5 14 0.026
4 1 5 12 0.026
4 1 5 13 179.974
4 1 5 14 179.974
1 3 6 7 0.026
1 3 6 15 179.974
8 3 6 7 179.974
8 3 6 15 0.026
9 3 6 7 179.974
9 3 6 15 0.026
1 4 7 6 0.026
1 4 7 16 179.974
10 4 7 6 179.974
10 4 7 16 0.026
11 4 7 6 179.974
11 4 7 16 0.026
3 6 7 4 0.026
3 6 7 16 179.974
15 6 7 4 179.974
15 6 7 16 0.026
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