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4,5-Dimethyl-1,3-dioxol-2-one |
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ID: API-9391 CAS:37830-90-3 Supplier:APIchem SMILES:o1c(c(oc1=O)C)C ChemMol.com FORMULA: C5H6O3
MASS: 114.0993
EXACT MASS: 114.0316941
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.6180 0.0000
O 3 1.7820 1.7821 0.0000
C 4 1.0000 1.6180 2.5876 0.0000
C 5 1.6180 1.0000 2.5876 0.9999 0.0000
C 6 1.7820 2.5876 3.5202 1.0001 1.7821 0.0000
C 7 2.5876 1.7820 3.5202 1.7819 1.0000 2.1756
C 8 1.0000 0.9999 1.0001 1.6180 1.6180 2.5876
H 9 1.5990 2.7749 3.3804 1.1766 2.1361 0.6200
H 10 2.3513 3.1982 4.1143 1.6200 2.3513 0.6200
H 11 2.1361 2.5416 3.7583 1.1766 1.5989 0.6200
H 12 2.5416 2.1361 3.7583 1.5989 1.1765 1.7132
H 13 3.1981 2.3513 4.1143 2.3513 1.6200 2.5891
H 14 2.7749 1.5990 3.3805 2.1362 1.1767 2.7019
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 2.5876 0.0000
H 9 2.7018 2.5417 0.0000
H 10 2.5890 3.1981 0.8767 0.0000
H 11 1.7131 2.7748 1.2400 0.8769 0.0000
H 12 0.6199 2.7748 2.2944 2.0431 1.1724 0.0000
H 13 0.6200 3.1981 3.1624 2.9044 2.0430 0.8768
H 14 0.6201 2.5417 3.1788 3.1625 2.2944 1.2400
H 13 H 14
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H 13 0.0000
H 14 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.3959540352
O 2 -0.3959540352
O 3 -0.2020835870
C 4 0.1468710500
C 5 0.1468710500
C 6 -0.0028238578
C 7 -0.0028238578
C 8 0.5206100920
H 9 0.0308811968
H 10 0.0308811968
H 11 0.0308811968
H 12 0.0308811968
H 13 0.0308811968
H 14 0.0308811968
BOND ANGLES
8 1 4 Car O2 Car 107.997
1 4 5 O2 Car Car 108.001
1 4 6 O2 Car C3 125.995
4 1 8 Car O2 Car 107.997
8 2 5 Car O2 Car 108.000
2 5 7 O2 Car C3 126.001
5 2 8 Car O2 Car 108.000
6 4 5 C3 Car Car 126.004
4 5 7 Car Car C3 125.999
5 4 6 Car Car C3 126.004
4 6 9 Car C3 HC 90.001
4 6 10 Car C3 HC 179.974
4 6 11 Car C3 HC 89.987
10 6 9 HC C3 HC 90.000
11 6 9 HC C3 HC 179.974
9 6 10 HC C3 HC 90.000
11 6 10 HC C3 HC 90.012
9 6 11 HC C3 HC 179.974
10 6 11 HC C3 HC 90.012
13 7 12 HC C3 HC 90.005
14 7 12 HC C3 HC 179.974
12 7 13 HC C3 HC 90.005
14 7 13 HC C3 HC 89.993
12 7 14 HC C3 HC 179.974
13 7 14 HC C3 HC 89.993
TORSION ANGLES
8 1 4 5 0.026
8 1 4 6 179.974
4 1 8 2 0.026
4 1 8 3 179.974
8 2 5 4 0.026
8 2 5 7 179.974
5 2 8 1 0.026
5 2 8 3 179.974
1 4 5 2 0.026
1 4 5 7 179.974
6 4 5 2 179.974
6 4 5 7 0.026
1 4 6 9 0.026
1 4 6 10 179.974
1 4 6 11 179.974
5 4 6 9 179.974
5 4 6 10 0.026
5 4 6 11 0.026
2 5 7 12 179.974
2 5 7 13 0.026
2 5 7 14 0.026
4 5 7 12 0.026
4 5 7 13 179.974
4 5 7 14 179.974
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