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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/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 |
0.7786 |
|
0.7786 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.9610 |
|
1.9610 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1015 |
-0.0170 |
|
-0.0170 |
1.1015 |
0.0000 |
| O4 |
0.0000 |
-1.1015 |
-0.0170 |
|
-0.0170 |
-1.1015 |
0.0000 |
| C5 |
0.0000 |
0.6632 |
-1.3240 |
|
-1.3240 |
0.6632 |
0.0000 |
| C6 |
0.0000 |
-0.6632 |
-1.3240 |
|
-1.3240 |
-0.6632 |
0.0000 |
| H7 |
0.0000 |
1.4039 |
-2.1002 |
|
-2.1002 |
1.4039 |
0.0000 |
| H8 |
0.0000 |
-1.4039 |
-2.1002 |
|
-2.1002 |
-1.4039 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.1824 |
1.3587 |
1.3587 |
2.2047 |
2.2047 |
3.2028 |
3.2028 |
| O2 |
1.1824 |
| 2.2640 |
2.2640 |
3.3513 |
3.3513 |
4.2970 |
4.2970 |
| O3 |
1.3587 |
2.2640 |
| 2.2029 |
1.3786 |
2.1960 |
2.1050 |
3.2583 |
| O4 |
1.3587 |
2.2640 |
2.2029 |
| 2.1960 |
1.3786 |
3.2583 |
2.1050 |
| C5 |
2.2047 |
3.3513 |
1.3786 |
2.1960 |
|
1.3263 |
1.0729 |
2.2079 |
| C6 |
2.2047 |
3.3513 |
2.1960 |
1.3786 |
1.3263 |
| 2.2079 |
1.0729 |
| H7 |
3.2028 |
4.2970 |
2.1050 |
3.2583 |
1.0729 |
2.2079 |
| 2.8077 |
| H8 |
3.2028 |
4.2970 |
3.2583 |
2.1050 |
2.2079 |
1.0729 |
2.8077 |
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Maximum atom distance is 4.2970Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
107.301 |
|
C1 |
O4 |
C6 |
107.301 |
|
O2 |
C1 |
O3 |
125.840 |
|
O2 |
C1 |
O4 |
125.840 |
|
O3 |
C1 |
O4 |
108.320 |
|
O3 |
C5 |
C6 |
108.539 |
|
O4 |
C6 |
C5 |
108.539 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
117.802 |
|
O4 |
C6 |
H8 |
117.802 |
|
C5 |
C6 |
H8 |
133.659 |
|
C6 |
C5 |
H7 |
133.659 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.