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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 bridging H
1910171554
InChI=1S/C2H3/c1-2/h1H,2H2/q+1 INChIKey=QLLSNXSJBAXPLZ-UHFFFAOYSA-N
CCD/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
0.0000 |
1.0471 |
|
1.0471 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.6111 |
-0.0751 |
|
-0.0751 |
0.0000 |
0.6111 |
| C3 |
0.0000 |
-0.6111 |
-0.0751 |
|
-0.0751 |
0.0000 |
-0.6111 |
| H4 |
0.0000 |
1.6882 |
-0.0730 |
|
-0.0730 |
0.0000 |
1.6882 |
| H5 |
0.0000 |
-1.6882 |
-0.0730 |
|
-0.0730 |
0.0000 |
-1.6882 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
H5 |
| H1 |
|
1.2778 |
1.2778 |
2.0260 |
2.0260 |
| C2 |
1.2778 |
|
1.2222 |
1.0771 |
2.2993 |
| C3 |
1.2778 |
1.2222 |
| 2.2993 |
1.0771 |
| H4 |
2.0260 |
1.0771 |
2.2993 |
| 3.3765 |
| H5 |
2.0260 |
2.2993 |
1.0771 |
3.3765 |
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Maximum atom distance is 3.3765Å
between atoms H4 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 |
61.428 |
|
H1 |
C2 |
H4 |
118.459 |
|
H1 |
C3 |
C2 |
61.428 |
|
H1 |
C3 |
H5 |
118.459 |
|
C2 |
H1 |
C3 |
57.143 |
|
C2 |
C3 |
H5 |
179.888 |
|
C3 |
C2 |
H4 |
179.888 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.