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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBE1PBE/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7794 |
|
0.7794 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9618 |
|
1.9618 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.0985 |
-0.0209 |
|
-0.0209 |
1.0985 |
0.0000 |
| O4 |
0.0000 |
-1.0985 |
-0.0209 |
|
-0.0209 |
-1.0985 |
0.0000 |
| C5 |
0.0000 |
0.6618 |
-1.3200 |
|
-1.3200 |
0.6618 |
0.0000 |
| C6 |
0.0000 |
-0.6618 |
-1.3200 |
|
-1.3200 |
-0.6618 |
0.0000 |
| H7 |
0.0000 |
1.4022 |
-2.0987 |
|
-2.0987 |
1.4022 |
0.0000 |
| H8 |
0.0000 |
-1.4022 |
-2.0987 |
|
-2.0987 |
-1.4022 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.1824 |
1.3591 |
1.3591 |
2.2012 |
2.2012 |
3.2015 |
3.2015 |
| O2 |
1.1824 |
| 2.2666 |
2.2666 |
3.3479 |
3.3479 |
4.2958 |
4.2958 |
| O3 |
1.3591 |
2.2666 |
| 2.1969 |
1.3705 |
2.1877 |
2.0999 |
3.2513 |
| O4 |
1.3591 |
2.2666 |
2.1969 |
| 2.1877 |
1.3705 |
3.2513 |
2.0999 |
| C5 |
2.2012 |
3.3479 |
1.3705 |
2.1877 |
|
1.3236 |
1.0745 |
2.2060 |
| C6 |
2.2012 |
3.3479 |
2.1877 |
1.3705 |
1.3236 |
| 2.2060 |
1.0745 |
| H7 |
3.2015 |
4.2958 |
2.0999 |
3.2513 |
1.0745 |
2.2060 |
| 2.8044 |
| H8 |
3.2015 |
4.2958 |
3.2513 |
2.0999 |
2.2060 |
1.0745 |
2.8044 |
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Maximum atom distance is 4.2958Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.495 |
|
C1 |
O4 |
C6 |
107.495 |
|
O2 |
C1 |
O3 |
126.075 |
|
O2 |
C1 |
O4 |
126.075 |
|
O3 |
C1 |
O4 |
107.851 |
|
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 |
117.866 |
|
O4 |
C6 |
H8 |
117.866 |
|
C5 |
C6 |
H8 |
133.555 |
|
C6 |
C5 |
H7 |
133.555 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.