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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3H2O3 (vinylene carbonate)
1A1 C2V
1910171554
InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H INChIKey=VAYTZRYEBVHVLE-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7708 |
|
0.7708 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9365 |
|
1.9365 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.0832 |
-0.0129 |
|
-0.0129 |
1.0832 |
0.0000 |
| O4 |
0.0000 |
-1.0832 |
-0.0129 |
|
-0.0129 |
-1.0832 |
0.0000 |
| C5 |
0.0000 |
0.6536 |
-1.3122 |
|
-1.3122 |
0.6536 |
0.0000 |
| C6 |
0.0000 |
-0.6536 |
-1.3122 |
|
-1.3122 |
-0.6536 |
0.0000 |
| H7 |
0.0000 |
1.3905 |
-2.0815 |
|
-2.0815 |
1.3905 |
0.0000 |
| H8 |
0.0000 |
-1.3905 |
-2.0815 |
|
-2.0815 |
-1.3905 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.1657 |
1.3369 |
1.3369 |
2.1831 |
2.1831 |
3.1731 |
3.1731 |
| O2 |
1.1657 |
| 2.2301 |
2.2301 |
3.3138 |
3.3138 |
4.2518 |
4.2518 |
| O3 |
1.3369 |
2.2301 |
| 2.1663 |
1.3684 |
2.1690 |
2.0913 |
3.2246 |
| O4 |
1.3369 |
2.2301 |
2.1663 |
| 2.1690 |
1.3684 |
3.2246 |
2.0913 |
| C5 |
2.1831 |
3.3138 |
1.3684 |
2.1690 |
|
1.3072 |
1.0653 |
2.1841 |
| C6 |
2.1831 |
3.3138 |
2.1690 |
1.3684 |
1.3072 |
| 2.1841 |
1.0653 |
| H7 |
3.1731 |
4.2518 |
2.0913 |
3.2246 |
1.0653 |
2.1841 |
| 2.7810 |
| H8 |
3.1731 |
4.2518 |
3.2246 |
2.0913 |
2.1841 |
1.0653 |
2.7810 |
|
Maximum atom distance is 4.2518Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.593 |
|
C1 |
O4 |
C6 |
107.593 |
|
O2 |
C1 |
O3 |
125.887 |
|
O2 |
C1 |
O4 |
125.887 |
|
O3 |
C1 |
O4 |
108.227 |
|
O3 |
C5 |
C6 |
108.294 |
|
O4 |
C6 |
C5 |
108.294 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
117.938 |
|
O4 |
C6 |
H8 |
117.938 |
|
C5 |
C6 |
H8 |
133.769 |
|
C6 |
C5 |
H7 |
133.769 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.