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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/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7712 |
|
0.7712 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9362 |
|
1.9362 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.0812 |
-0.0130 |
|
-0.0130 |
1.0812 |
0.0000 |
| O4 |
0.0000 |
-1.0812 |
-0.0130 |
|
-0.0130 |
-1.0812 |
0.0000 |
| C5 |
0.0000 |
0.6531 |
-1.3120 |
|
-1.3120 |
0.6531 |
0.0000 |
| C6 |
0.0000 |
-0.6531 |
-1.3120 |
|
-1.3120 |
-0.6531 |
0.0000 |
| H7 |
0.0000 |
1.3863 |
-2.0825 |
|
-2.0825 |
1.3863 |
0.0000 |
| H8 |
0.0000 |
-1.3863 |
-2.0825 |
|
-2.0825 |
-1.3863 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.1649 |
1.3357 |
1.3357 |
2.1832 |
2.1832 |
3.1727 |
3.1727 |
| O2 |
1.1649 |
| 2.2290 |
2.2290 |
3.3131 |
3.3131 |
4.2511 |
4.2511 |
| O3 |
1.3357 |
2.2290 |
| 2.1624 |
1.3677 |
2.1668 |
2.0919 |
3.2205 |
| O4 |
1.3357 |
2.2290 |
2.1624 |
| 2.1668 |
1.3677 |
3.2205 |
2.0919 |
| C5 |
2.1832 |
3.3131 |
1.3677 |
2.1668 |
|
1.3062 |
1.0637 |
2.1801 |
| C6 |
2.1832 |
3.3131 |
2.1668 |
1.3677 |
1.3062 |
| 2.1801 |
1.0637 |
| H7 |
3.1727 |
4.2511 |
2.0919 |
3.2205 |
1.0637 |
2.1801 |
| 2.7726 |
| H8 |
3.1727 |
4.2511 |
3.2205 |
2.0919 |
2.1801 |
1.0637 |
2.7726 |
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Maximum atom distance is 4.2511Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.713 |
|
C1 |
O4 |
C6 |
107.713 |
|
O2 |
C1 |
O3 |
125.955 |
|
O2 |
C1 |
O4 |
125.955 |
|
O3 |
C1 |
O4 |
108.089 |
|
O3 |
C5 |
C6 |
108.242 |
|
O4 |
C6 |
C5 |
108.242 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
118.180 |
|
O4 |
C6 |
H8 |
118.180 |
|
C5 |
C6 |
H8 |
133.578 |
|
C6 |
C5 |
H7 |
133.578 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.