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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 C4 (Carbon tetramer)
3Σg D*H
1910171554
InChI=1S/C4/c1-2-4-3-1 INChIKey=ZJRINDVWMDPKLP-UHFFFAOYSA-N
PBEPBEultrafine/aug-cc-pVDZ
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6538 |
| C2 |
0.0000 |
0.0000 |
-0.6538 |
| C3 |
0.0000 |
0.0000 |
1.9852 |
| C4 |
0.0000 |
0.0000 |
-1.9852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
| C1 |
|
1.3076 |
1.3314 |
2.6390 |
| C2 |
1.3076 |
| 2.6390 |
1.3314 |
| C3 |
1.3314 |
2.6390 |
| 3.9704 |
| C4 |
2.6390 |
1.3314 |
3.9704 |
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Maximum atom distance is 3.9704Å
between atoms C3 and C4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
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C1 |
C2 |
C4 |
180.000 |
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C2 |
C1 |
C3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.