|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H2 (hexatriyne)
1Σg D*H
1910171554
InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H INChIKey=MZHROOGPARRVHS-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.6217 |
| C2 |
0.0000 |
0.0000 |
-0.6217 |
| C3 |
0.0000 |
0.0000 |
1.9791 |
| C4 |
0.0000 |
0.0000 |
-1.9791 |
| C5 |
0.0000 |
0.0000 |
3.2127 |
| C6 |
0.0000 |
0.0000 |
-3.2127 |
| H7 |
0.0000 |
0.0000 |
4.2920 |
| H8 |
0.0000 |
0.0000 |
-4.2920 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
| C1 |
|
1.2433 |
1.3575 |
2.6008 |
2.5911 |
3.8344 |
3.6703 |
4.9137 |
| C2 |
1.2433 |
| 2.6008 |
1.3575 |
3.8344 |
2.5911 |
4.9137 |
3.6703 |
| C3 |
1.3575 |
2.6008 |
| 3.9583 |
1.2336 |
5.1919 |
2.3128 |
6.2711 |
| C4 |
2.6008 |
1.3575 |
3.9583 |
| 5.1919 |
1.2336 |
6.2711 |
2.3128 |
| C5 |
2.5911 |
3.8344 |
1.2336 |
5.1919 |
| 6.4255 |
1.0793 |
7.5047 |
| C6 |
3.8344 |
2.5911 |
5.1919 |
1.2336 |
6.4255 |
| 7.5047 |
1.0793 |
| H7 |
3.6703 |
4.9137 |
2.3128 |
6.2711 |
1.0793 |
7.5047 |
| 8.5840 |
| H8 |
4.9137 |
3.6703 |
6.2711 |
2.3128 |
7.5047 |
1.0793 |
8.5840 |
|
Maximum atom distance is 8.5840Å
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.