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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 CCH2 (vinylidene)
1A1 C2V
1910171554
InChI=1S/C2H2/c1-2/h1H2 INChIKey=SNVLJLYUUXKWOJ-UHFFFAOYSA-N
B3LYP/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.4788 |
|
-0.4788 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.8234 |
|
0.8234 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9391 |
-1.0336 |
|
-1.0336 |
0.9391 |
0.0000 |
H4 |
0.0000 |
-0.9391 |
-1.0336 |
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-1.0336 |
-0.9391 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C1 |
|
1.3022 |
1.0908 |
1.0908 |
C2 |
1.3022 |
| 2.0810 |
2.0810 |
H3 |
1.0908 |
2.0810 |
| 1.8782 |
H4 |
1.0908 |
2.0810 |
1.8782 |
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Maximum atom distance is 2.0810Å
between atoms C2 and H3.
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 |
C2 |
C1 |
H3 |
120.574 |
|
C2 |
C1 |
H4 |
120.574 |
H3 |
C1 |
H4 |
118.852 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.