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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
CCSD=FULL/aug-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 |
0.7858 |
|
0.7858 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9807 |
|
1.9807 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1148 |
-0.0167 |
|
-0.0167 |
1.1148 |
0.0000 |
| O4 |
0.0000 |
-1.1148 |
-0.0167 |
|
-0.0167 |
-1.1148 |
0.0000 |
| C5 |
0.0000 |
0.6708 |
-1.3375 |
|
-1.3375 |
0.6708 |
0.0000 |
| C6 |
0.0000 |
-0.6708 |
-1.3375 |
|
-1.3375 |
-0.6708 |
0.0000 |
| H7 |
0.0000 |
1.4190 |
-2.1217 |
|
-2.1217 |
1.4190 |
0.0000 |
| H8 |
0.0000 |
-1.4190 |
-2.1217 |
|
-2.1217 |
-1.4190 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.1950 |
1.3736 |
1.3736 |
2.2267 |
2.2267 |
3.2352 |
3.2352 |
| O2 |
1.1950 |
| 2.2874 |
2.2874 |
3.3853 |
3.3853 |
4.3409 |
4.3409 |
| O3 |
1.3736 |
2.2874 |
| 2.2296 |
1.3934 |
2.2210 |
2.1268 |
3.2941 |
| O4 |
1.3736 |
2.2874 |
2.2296 |
| 2.2210 |
1.3934 |
3.2941 |
2.1268 |
| C5 |
2.2267 |
3.3853 |
1.3934 |
2.2210 |
|
1.3416 |
1.0838 |
2.2321 |
| C6 |
2.2267 |
3.3853 |
2.2210 |
1.3934 |
1.3416 |
| 2.2321 |
1.0838 |
| H7 |
3.2352 |
4.3409 |
2.1268 |
3.2941 |
1.0838 |
2.2321 |
| 2.8380 |
| H8 |
3.2352 |
4.3409 |
3.2941 |
2.1268 |
2.2321 |
1.0838 |
2.8380 |
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Maximum atom distance is 4.3409Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.168 |
|
C1 |
O4 |
C6 |
107.168 |
|
O2 |
C1 |
O3 |
125.747 |
|
O2 |
C1 |
O4 |
125.747 |
|
O3 |
C1 |
O4 |
108.505 |
|
O3 |
C5 |
C6 |
108.579 |
|
O4 |
C6 |
C5 |
108.579 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
117.766 |
|
O4 |
C6 |
H8 |
117.766 |
|
C5 |
C6 |
H8 |
133.654 |
|
C6 |
C5 |
H7 |
133.654 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.