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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
MP3=FULL/aug-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 |
0.7749 |
|
0.7749 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9520 |
|
1.9520 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.0962 |
-0.0158 |
|
-0.0158 |
1.0962 |
0.0000 |
| O4 |
0.0000 |
-1.0962 |
-0.0158 |
|
-0.0158 |
-1.0962 |
0.0000 |
| C5 |
0.0000 |
0.6608 |
-1.3188 |
|
-1.3188 |
0.6608 |
0.0000 |
| C6 |
0.0000 |
-0.6608 |
-1.3188 |
|
-1.3188 |
-0.6608 |
0.0000 |
| H7 |
0.0000 |
1.3935 |
-2.0939 |
|
-2.0939 |
1.3935 |
0.0000 |
| H8 |
0.0000 |
-1.3935 |
-2.0939 |
|
-2.0939 |
-1.3935 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.1772 |
1.3515 |
1.3515 |
2.1955 |
2.1955 |
3.1893 |
3.1893 |
| O2 |
1.1772 |
| 2.2525 |
2.2525 |
3.3369 |
3.3369 |
4.2792 |
4.2792 |
| O3 |
1.3515 |
2.2525 |
| 2.1924 |
1.3739 |
2.1874 |
2.0993 |
3.2430 |
| O4 |
1.3515 |
2.2525 |
2.1924 |
| 2.1874 |
1.3739 |
3.2430 |
2.0993 |
| C5 |
2.1955 |
3.3369 |
1.3739 |
2.1874 |
|
1.3216 |
1.0666 |
2.1956 |
| C6 |
2.1955 |
3.3369 |
2.1874 |
1.3739 |
1.3216 |
| 2.1956 |
1.0666 |
| H7 |
3.1893 |
4.2792 |
2.0993 |
3.2430 |
1.0666 |
2.1956 |
| 2.7870 |
| H8 |
3.1893 |
4.2792 |
3.2430 |
2.0993 |
2.1956 |
1.0666 |
2.7870 |
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Maximum atom distance is 4.2792Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.325 |
|
C1 |
O4 |
C6 |
107.325 |
|
O2 |
C1 |
O3 |
125.801 |
|
O2 |
C1 |
O4 |
125.801 |
|
O3 |
C1 |
O4 |
108.399 |
|
O3 |
C5 |
C6 |
108.476 |
|
O4 |
C6 |
C5 |
108.476 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
118.133 |
|
O4 |
C6 |
H8 |
118.133 |
|
C5 |
C6 |
H8 |
133.391 |
|
C6 |
C5 |
H7 |
133.391 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.