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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 C6H2 (hexatriyne)
1Σg D*H
1910171554
InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H INChIKey=MZHROOGPARRVHS-UHFFFAOYSA-N
MP4/aug-cc-pVDZ
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6243 |
| C2 |
0.0000 |
0.0000 |
-0.6243 |
| C3 |
0.0000 |
0.0000 |
2.0054 |
| C4 |
0.0000 |
0.0000 |
-2.0054 |
| C5 |
0.0000 |
0.0000 |
3.2475 |
| C6 |
0.0000 |
0.0000 |
-3.2475 |
| H7 |
0.0000 |
0.0000 |
4.3251 |
| H8 |
0.0000 |
0.0000 |
-4.3251 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.2486 |
1.3811 |
2.6297 |
2.6232 |
3.8718 |
3.7008 |
4.9494 |
| C2 |
1.2486 |
| 2.6297 |
1.3811 |
3.8718 |
2.6232 |
4.9494 |
3.7008 |
| C3 |
1.3811 |
2.6297 |
| 4.0107 |
1.2422 |
5.2529 |
2.3197 |
6.3304 |
| C4 |
2.6297 |
1.3811 |
4.0107 |
| 5.2529 |
1.2422 |
6.3304 |
2.3197 |
| C5 |
2.6232 |
3.8718 |
1.2422 |
5.2529 |
| 6.4950 |
1.0775 |
7.5726 |
| C6 |
3.8718 |
2.6232 |
5.2529 |
1.2422 |
6.4950 |
| 7.5726 |
1.0775 |
| H7 |
3.7008 |
4.9494 |
2.3197 |
6.3304 |
1.0775 |
7.5726 |
| 8.6501 |
| H8 |
4.9494 |
3.7008 |
6.3304 |
2.3197 |
7.5726 |
1.0775 |
8.6501 |
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Maximum atom distance is 8.6501Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
180.000 |
|
C1 |
C3 |
C5 |
180.000 |
|
C2 |
C1 |
C3 |
180.000 |
|
C2 |
C4 |
C6 |
180.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
H7 |
180.000 |
|
C4 |
C6 |
H8 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.