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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
PBEPBE/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7912 |
|
0.7912 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9923 |
|
1.9923 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1231 |
-0.0251 |
|
-0.0251 |
1.1231 |
0.0000 |
| O4 |
0.0000 |
-1.1231 |
-0.0251 |
|
-0.0251 |
-1.1231 |
0.0000 |
| C5 |
0.0000 |
0.6726 |
-1.3361 |
|
-1.3361 |
0.6726 |
0.0000 |
| C6 |
0.0000 |
-0.6726 |
-1.3361 |
|
-1.3361 |
-0.6726 |
0.0000 |
| H7 |
0.0000 |
1.4264 |
-2.1256 |
|
-2.1256 |
1.4264 |
0.0000 |
| H8 |
0.0000 |
-1.4264 |
-2.1256 |
|
-2.1256 |
-1.4264 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.2010 |
1.3884 |
1.3884 |
2.2311 |
2.2311 |
3.2469 |
3.2469 |
| O2 |
1.2010 |
| 2.3089 |
2.3089 |
3.3956 |
3.3956 |
4.3579 |
4.3579 |
| O3 |
1.3884 |
2.3089 |
| 2.2462 |
1.3862 |
2.2233 |
2.1223 |
3.3034 |
| O4 |
1.3884 |
2.3089 |
2.2462 |
| 2.2233 |
1.3862 |
3.3034 |
2.1223 |
| C5 |
2.2311 |
3.3956 |
1.3862 |
2.2233 |
|
1.3451 |
1.0917 |
2.2426 |
| C6 |
2.2311 |
3.3956 |
2.2233 |
1.3862 |
1.3451 |
| 2.2426 |
1.0917 |
| H7 |
3.2469 |
4.3579 |
2.1223 |
3.3034 |
1.0917 |
2.2426 |
| 2.8529 |
| H8 |
3.2469 |
4.3579 |
3.3034 |
2.1223 |
2.2426 |
1.0917 |
2.8529 |
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Maximum atom distance is 4.3579Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.045 |
|
C1 |
O4 |
C6 |
107.045 |
|
O2 |
C1 |
O3 |
126.011 |
|
O2 |
C1 |
O4 |
126.011 |
|
O3 |
C1 |
O4 |
107.978 |
|
O3 |
C5 |
C6 |
108.967 |
|
O4 |
C6 |
C5 |
108.967 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
117.358 |
|
O4 |
C6 |
H8 |
117.358 |
|
C5 |
C6 |
H8 |
133.675 |
|
C6 |
C5 |
H7 |
133.675 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.