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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/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7767 |
|
0.7767 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9571 |
|
1.9571 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1010 |
-0.0170 |
|
-0.0170 |
1.1010 |
0.0000 |
| O4 |
0.0000 |
-1.1010 |
-0.0170 |
|
-0.0170 |
-1.1010 |
0.0000 |
| C5 |
0.0000 |
0.6609 |
-1.3211 |
|
-1.3211 |
0.6609 |
0.0000 |
| C6 |
0.0000 |
-0.6609 |
-1.3211 |
|
-1.3211 |
-0.6609 |
0.0000 |
| H7 |
0.0000 |
1.3938 |
-2.0958 |
|
-2.0958 |
1.3938 |
0.0000 |
| H8 |
0.0000 |
-1.3938 |
-2.0958 |
|
-2.0958 |
-1.3938 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.1804 |
1.3572 |
1.3572 |
2.1994 |
2.1994 |
3.1928 |
3.1928 |
| O2 |
1.1804 |
| 2.2604 |
2.2604 |
3.3442 |
3.3442 |
4.2859 |
4.2859 |
| O3 |
1.3572 |
2.2604 |
| 2.2020 |
1.3763 |
2.1920 |
2.0993 |
3.2474 |
| O4 |
1.3572 |
2.2604 |
2.2020 |
| 2.1920 |
1.3763 |
3.2474 |
2.0993 |
| C5 |
2.1994 |
3.3442 |
1.3763 |
2.1920 |
|
1.3218 |
1.0665 |
2.1959 |
| C6 |
2.1994 |
3.3442 |
2.1920 |
1.3763 |
1.3218 |
| 2.1959 |
1.0665 |
| H7 |
3.1928 |
4.2859 |
2.0993 |
3.2474 |
1.0665 |
2.1959 |
| 2.7876 |
| H8 |
3.1928 |
4.2859 |
3.2474 |
2.0993 |
2.1959 |
1.0665 |
2.7876 |
|
Maximum atom distance is 4.2859Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.139 |
|
C1 |
O4 |
C6 |
107.139 |
|
O2 |
C1 |
O3 |
125.788 |
|
O2 |
C1 |
O4 |
125.788 |
|
O3 |
C1 |
O4 |
108.424 |
|
O3 |
C5 |
C6 |
108.649 |
|
O4 |
C6 |
C5 |
108.649 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
117.941 |
|
O4 |
C6 |
H8 |
117.941 |
|
C5 |
C6 |
H8 |
133.411 |
|
C6 |
C5 |
H7 |
133.411 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.