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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 C2H3 (vinyl)
2A' CS
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2 INChIKey=ORGHESHFQPYLAO-UHFFFAOYSA-N
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0506 |
0.7287 |
0.0000 |
|
0.7304 |
-0.0088 |
0.0000 |
| C2 |
0.0506 |
-0.5908 |
0.0000 |
|
-0.5847 |
0.0986 |
0.0000 |
| H3 |
-0.7031 |
1.5004 |
0.0000 |
|
1.4382 |
-0.8229 |
0.0000 |
| H4 |
-0.8747 |
-1.1636 |
0.0000 |
|
-1.2309 |
-0.7771 |
0.0000 |
| H5 |
0.9702 |
-1.1639 |
0.0000 |
|
-1.0811 |
1.0617 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3195 |
1.0788 |
2.1064 |
2.1041 |
| C2 |
1.3195 |
| 2.2229 |
1.0883 |
1.0835 |
| H3 |
1.0788 |
2.2229 |
| 2.6696 |
3.1462 |
| H4 |
2.1064 |
1.0883 |
2.6696 |
| 1.8449 |
| H5 |
2.1041 |
1.0835 |
3.1462 |
1.8449 |
|
Maximum atom distance is 3.1462Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
121.758 |
|
C1 |
C2 |
H5 |
121.931 |
|
C2 |
C1 |
H3 |
135.677 |
|
H4 |
C2 |
H5 |
116.312 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.