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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
MP2/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 |
0.7894 |
|
0.7894 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9919 |
|
1.9919 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1192 |
-0.0218 |
|
-0.0218 |
1.1192 |
0.0000 |
| O4 |
0.0000 |
-1.1192 |
-0.0218 |
|
-0.0218 |
-1.1192 |
0.0000 |
| C5 |
0.0000 |
0.6741 |
-1.3393 |
|
-1.3393 |
0.6741 |
0.0000 |
| C6 |
0.0000 |
-0.6741 |
-1.3393 |
|
-1.3393 |
-0.6741 |
0.0000 |
| H7 |
0.0000 |
1.4204 |
-2.1256 |
|
-2.1256 |
1.4204 |
0.0000 |
| H8 |
0.0000 |
-1.4204 |
-2.1256 |
|
-2.1256 |
-1.4204 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.2025 |
1.3822 |
1.3822 |
2.2329 |
2.2329 |
3.2427 |
3.2427 |
| O2 |
1.2025 |
| 2.3038 |
2.3038 |
3.3987 |
3.3987 |
4.3556 |
4.3556 |
| O3 |
1.3822 |
2.3038 |
| 2.2383 |
1.3907 |
2.2252 |
2.1253 |
3.2978 |
| O4 |
1.3822 |
2.3038 |
2.2383 |
| 2.2252 |
1.3907 |
3.2978 |
2.1253 |
| C5 |
2.2329 |
3.3987 |
1.3907 |
2.2252 |
|
1.3482 |
1.0841 |
2.2372 |
| C6 |
2.2329 |
3.3987 |
2.2252 |
1.3907 |
1.3482 |
| 2.2372 |
1.0841 |
| H7 |
3.2427 |
4.3556 |
2.1253 |
3.2978 |
1.0841 |
2.2372 |
| 2.8408 |
| H8 |
3.2427 |
4.3556 |
3.2978 |
2.1253 |
2.2372 |
1.0841 |
2.8408 |
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Maximum atom distance is 4.3556Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.272 |
|
C1 |
O4 |
C6 |
107.272 |
|
O2 |
C1 |
O3 |
125.936 |
|
O2 |
C1 |
O4 |
125.936 |
|
O3 |
C1 |
O4 |
108.127 |
|
O3 |
C5 |
C6 |
108.664 |
|
O4 |
C6 |
C5 |
108.664 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
117.833 |
|
O4 |
C6 |
H8 |
117.833 |
|
C5 |
C6 |
H8 |
133.503 |
|
C6 |
C5 |
H7 |
133.503 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.