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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 C6H6 (1,2,4,5-Hexatetraene)
1Ag C2H
1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 INChIKey=ROAKNVNVSBKPLL-UHFFFAOYSA-N
MP3/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3293 |
0.6570 |
0.0000 |
|
0.7223 |
-0.1355 |
0.0000 |
| C2 |
0.3293 |
-0.6570 |
0.0000 |
|
-0.7223 |
0.1355 |
0.0000 |
| C3 |
0.3293 |
1.7912 |
0.0000 |
|
1.6311 |
0.8102 |
0.0000 |
| C4 |
-0.3293 |
-1.7912 |
0.0000 |
|
-1.6311 |
-0.8102 |
0.0000 |
| C5 |
0.9893 |
2.9171 |
0.0000 |
|
2.5315 |
1.7549 |
0.0000 |
| C6 |
-0.9893 |
-2.9171 |
0.0000 |
|
-2.5315 |
-1.7549 |
0.0000 |
| H7 |
-1.4105 |
0.6759 |
0.0000 |
|
1.0384 |
-1.1696 |
0.0000 |
| H8 |
1.4105 |
-0.6759 |
0.0000 |
|
-1.0384 |
1.1696 |
0.0000 |
| H9 |
1.2695 |
3.3989 |
0.9261 |
|
2.9175 |
2.1569 |
0.9261 |
| H10 |
1.2695 |
3.3989 |
-0.9261 |
|
2.9175 |
2.1569 |
-0.9261 |
| H11 |
-1.2695 |
-3.3989 |
0.9261 |
|
-2.9175 |
-2.1569 |
0.9261 |
| H12 |
-1.2695 |
-3.3989 |
-0.9261 |
|
-2.9175 |
-2.1569 |
-0.9261 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4698 |
1.3116 |
2.4482 |
2.6166 |
3.6345 |
1.0813 |
2.1917 |
3.3064 |
3.3064 |
4.2652 |
4.2652 |
| C2 |
1.4698 |
| 2.4482 |
1.3116 |
3.6345 |
2.6166 |
2.1917 |
1.0813 |
4.2652 |
4.2652 |
3.3064 |
3.3064 |
| C3 |
1.3116 |
2.4482 |
| 3.6424 |
1.3051 |
4.8894 |
2.0666 |
2.6936 |
2.0800 |
2.0800 |
5.5092 |
5.5092 |
| C4 |
2.4482 |
1.3116 |
3.6424 |
| 4.8894 |
1.3051 |
2.6936 |
2.0666 |
5.5092 |
5.5092 |
2.0800 |
2.0800 |
| C5 |
2.6166 |
3.6345 |
1.3051 |
4.8894 |
| 6.1605 |
3.2836 |
3.6176 |
1.0809 |
1.0809 |
6.7714 |
6.7714 |
| C6 |
3.6345 |
2.6166 |
4.8894 |
1.3051 |
6.1605 |
| 3.6176 |
3.2836 |
6.7714 |
6.7714 |
1.0809 |
1.0809 |
| H7 |
1.0813 |
2.1917 |
2.0666 |
2.6936 |
3.2836 |
3.6176 |
| 3.1281 |
3.9312 |
3.9312 |
4.1811 |
4.1811 |
| H8 |
2.1917 |
1.0813 |
2.6936 |
2.0666 |
3.6176 |
3.2836 |
3.1281 |
| 4.1811 |
4.1811 |
3.9312 |
3.9312 |
| H9 |
3.3064 |
4.2652 |
2.0800 |
5.5092 |
1.0809 |
6.7714 |
3.9312 |
4.1811 |
| 1.8522 |
7.2565 |
7.4891 |
| H10 |
3.3064 |
4.2652 |
2.0800 |
5.5092 |
1.0809 |
6.7714 |
3.9312 |
4.1811 |
1.8522 |
| 7.4891 |
7.2565 |
| H11 |
4.2652 |
3.3064 |
5.5092 |
2.0800 |
6.7714 |
1.0809 |
4.1811 |
3.9312 |
7.2565 |
7.4891 |
| 1.8522 |
| H12 |
4.2652 |
3.3064 |
5.5092 |
2.0800 |
6.7714 |
1.0809 |
4.1811 |
3.9312 |
7.4891 |
7.2565 |
1.8522 |
|
Maximum atom distance is 7.4891Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.235 |
|
C1 |
C3 |
C5 |
179.762 |
|
C2 |
C1 |
C3 |
123.235 |
|
C2 |
C4 |
C6 |
179.762 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.625 |
|
C2 |
C1 |
H7 |
117.625 |
|
C3 |
C1 |
H7 |
119.140 |
|
C3 |
C5 |
H9 |
121.041 |
|
C3 |
C5 |
H10 |
121.041 |
|
C4 |
C2 |
H8 |
119.140 |
|
C4 |
C6 |
H11 |
121.041 |
|
C4 |
C6 |
H12 |
121.041 |
|
H9 |
C5 |
H10 |
117.918 |
|
H11 |
C6 |
H12 |
117.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.