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1,1-Cyclopropanedicarboxylic acid |
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ID: API-41106 CAS:598-10-7 Supplier:APIchem SMILES:OC(=O)C1(CC1)C(=O)O ChemMol.com FORMULA: C5H6O4
MASS: 130.0987
EXACT MASS: 130.0266087
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 3.0000 0.0000
O 3 1.7320 1.7321 0.0000
O 4 3.4641 1.7320 3.0000 0.0000
C 5 1.7321 1.7320 1.7321 1.7320 0.0000
C 6 2.3942 2.3941 2.7321 1.5059 1.0000 0.0000
C 7 1.5060 2.7320 2.3942 2.3941 1.0000 1.0000
C 8 2.6458 1.0000 2.0000 1.0000 1.0000 1.4142
C 9 1.0000 2.0000 1.0000 2.6458 1.0001 1.9319
H 10 2.7667 2.9878 3.3214 1.8560 1.5967 0.6200
H 11 2.8897 2.1649 2.9047 0.9216 1.2648 0.6200
H 12 0.9217 2.9046 2.1649 2.8896 1.2648 1.5967
H 13 1.8560 3.3214 2.9878 2.7667 1.5968 1.2648
H 14 0.6200 3.3533 1.8396 4.0130 2.2901 3.0084
H 15 3.6200 0.6200 2.2901 1.8397 2.2900 2.8242
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.9318 0.0000
C 9 1.4142 1.7321 0.0000
H 10 1.2648 1.9934 2.4655 0.0000
H 11 1.5967 1.1742 2.2648 0.9499 0.0000
H 12 0.6200 2.2647 1.1741 1.8797 2.1652 0.0000
H 13 0.6200 2.4655 1.9934 1.2153 1.8798 0.9498
H 14 2.1242 3.1408 1.4157 3.3863 3.4875 1.5287
H 15 3.2836 1.4158 2.6200 3.3815 2.4847 3.4999
H 13 H 14 H 15
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H 13 0.0000
H 14 2.4396 0.0000
H 15 3.8528 3.9665 0.0000
ATOMIC CHARGES
O 1 -0.4798469904
O 2 -0.4798469904
O 3 -0.2497729146
O 4 -0.2497729146
C 5 0.1635142712
C 6 -0.0253431921
C 7 -0.0253431921
C 8 0.3218235028
C 9 0.3218235028
H 10 0.0281499991
H 11 0.0281499991
H 12 0.0281499991
H 13 0.0281499991
H 14 0.2950824605
H 15 0.2950824605
BOND ANGLES
14 1 9 HO O3 C2 119.998
9 1 14 C2 O3 HO 119.998
15 2 8 HO O3 C2 120.002
8 2 15 C2 O3 HO 120.002
7 5 6 C3 C3 C3 60.001
5 6 7 C3 C3 C3 59.999
5 6 10 C3 C3 HC 159.993
5 6 11 C3 C3 HC 100.005
8 5 6 C2 C3 C3 90.000
5 6 7 C3 C3 C3 59.999
5 6 10 C3 C3 HC 159.993
5 6 11 C3 C3 HC 100.005
9 5 6 C2 C3 C3 149.999
5 6 7 C3 C3 C3 59.999
5 6 10 C3 C3 HC 159.993
5 6 11 C3 C3 HC 100.005
6 5 7 C3 C3 C3 60.001
5 7 12 C3 C3 HC 100.005
5 7 13 C3 C3 HC 160.002
8 5 7 C2 C3 C3 150.001
5 7 12 C3 C3 HC 100.005
5 7 13 C3 C3 HC 160.002
9 5 7 C2 C3 C3 89.997
5 7 12 C3 C3 HC 100.005
5 7 13 C3 C3 HC 160.002
6 5 8 C3 C3 C2 90.000
7 5 8 C3 C3 C2 150.001
9 5 8 C2 C3 C2 120.001
6 5 9 C3 C3 C2 149.999
7 5 9 C3 C3 C2 89.997
8 5 9 C2 C3 C2 120.001
10 6 7 HC C3 C3 99.994
6 7 12 C3 C3 HC 160.004
6 7 13 C3 C3 HC 100.003
11 6 7 HC C3 C3 160.004
6 7 12 C3 C3 HC 160.004
6 7 13 C3 C3 HC 100.003
7 6 10 C3 C3 HC 99.994
11 6 10 HC C3 HC 100.002
7 6 11 C3 C3 HC 160.004
10 6 11 HC C3 HC 100.002
13 7 12 HC C3 HC 99.993
12 7 13 HC C3 HC 99.993
TORSION ANGLES
14 1 9 3 0.026
14 1 9 5 179.974
15 2 8 4 0.026
15 2 8 5 179.974
7 5 6 7 0.026
7 5 6 10 0.026
7 5 6 11 179.974
8 5 6 7 179.974
8 5 6 10 179.974
8 5 6 11 0.026
9 5 6 7 0.026
9 5 6 10 0.026
9 5 6 11 179.974
6 5 7 6 0.026
6 5 7 12 179.974
6 5 7 13 0.026
8 5 7 6 0.026
8 5 7 12 179.974
8 5 7 13 0.026
9 5 7 6 179.974
9 5 7 12 0.026
9 5 7 13 179.974
6 5 8 2 179.974
6 5 8 4 0.026
7 5 8 2 179.974
7 5 8 4 0.026
9 5 8 2 0.026
9 5 8 4 179.974
6 5 9 1 0.026
6 5 9 3 179.974
7 5 9 1 0.026
7 5 9 3 179.974
8 5 9 1 179.974
8 5 9 3 0.026
5 6 7 5 0.026
5 6 7 12 0.026
5 6 7 13 179.974
10 6 7 5 179.974
10 6 7 12 179.974
10 6 7 13 0.026
11 6 7 5 0.026
11 6 7 12 0.026
11 6 7 13 179.974
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