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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 cation)
1A1 C2V HCCH2
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2/q+1 INChIKey=QLLSNXSJBAXPLZ-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
0.9416 |
-1.1624 |
|
-1.1624 |
0.9416 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.5893 |
|
-0.5893 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
0.6822 |
|
0.6822 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
-0.9416 |
-1.1624 |
|
-1.1624 |
-0.9416 |
0.0000 |
| H5 |
0.0000 |
0.0000 |
1.7679 |
|
1.7679 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
H5 |
| H1 |
|
1.1023 |
2.0710 |
1.8832 |
3.0779 |
| C2 |
1.1023 |
|
1.2715 |
1.1023 |
2.3572 |
| C3 |
2.0710 |
1.2715 |
| 2.0710 |
1.0857 |
| H4 |
1.8832 |
1.1023 |
2.0710 |
| 3.0779 |
| H5 |
3.0779 |
2.3572 |
1.0857 |
3.0779 |
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Maximum atom distance is 3.0779Å
between atoms H1 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 |
|
H1 |
C2 |
C3 |
121.325 |
|
H1 |
C2 |
H4 |
117.349 |
|
H1 |
C3 |
C2 |
27.043 |
|
H1 |
C3 |
H5 |
152.957 |
|
C2 |
H1 |
C3 |
31.632 |
|
C2 |
C3 |
H5 |
180.000 |
|
C3 |
C2 |
H4 |
121.325 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.