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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
HF/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3275 |
0.6631 |
0.0000 |
|
0.7275 |
-0.1330 |
0.0000 |
| C2 |
0.3275 |
-0.6631 |
0.0000 |
|
-0.7275 |
0.1330 |
0.0000 |
| C3 |
0.3275 |
1.8012 |
0.0000 |
|
1.6423 |
0.8091 |
0.0000 |
| C4 |
-0.3275 |
-1.8012 |
0.0000 |
|
-1.6423 |
-0.8091 |
0.0000 |
| C5 |
0.9707 |
2.9406 |
0.0000 |
|
2.5614 |
1.7402 |
0.0000 |
| C6 |
-0.9707 |
-2.9406 |
0.0000 |
|
-2.5614 |
-1.7402 |
0.0000 |
| H7 |
-1.4025 |
0.6786 |
0.0000 |
|
1.0373 |
-1.1625 |
0.0000 |
| H8 |
1.4025 |
-0.6786 |
0.0000 |
|
-1.0373 |
1.1625 |
0.0000 |
| H9 |
1.2454 |
3.4280 |
0.9182 |
|
2.9548 |
2.1381 |
0.9182 |
| H10 |
1.2454 |
3.4280 |
-0.9182 |
|
2.9548 |
2.1381 |
-0.9182 |
| H11 |
-1.2454 |
-3.4280 |
0.9182 |
|
-2.9548 |
-2.1381 |
0.9182 |
| H12 |
-1.2454 |
-3.4280 |
-0.9182 |
|
-2.9548 |
-2.1381 |
-0.9182 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4791 |
1.3131 |
2.4643 |
2.6215 |
3.6607 |
1.0752 |
2.1893 |
3.3108 |
3.3108 |
4.2922 |
4.2922 |
| C2 |
1.4791 |
| 2.4643 |
1.3131 |
3.6607 |
2.6215 |
2.1893 |
1.0752 |
4.2922 |
4.2922 |
3.3108 |
3.3108 |
| C3 |
1.3131 |
2.4643 |
| 3.6615 |
1.3084 |
4.9163 |
2.0623 |
2.7028 |
2.0813 |
2.0813 |
5.5373 |
5.5373 |
| C4 |
2.4643 |
1.3131 |
3.6615 |
| 4.9163 |
1.3084 |
2.7028 |
2.0623 |
5.5373 |
5.5373 |
2.0813 |
2.0813 |
| C5 |
2.6215 |
3.6607 |
1.3084 |
4.9163 |
| 6.1934 |
3.2786 |
3.6449 |
1.0752 |
1.0752 |
6.8054 |
6.8054 |
| C6 |
3.6607 |
2.6215 |
4.9163 |
1.3084 |
6.1934 |
| 3.6449 |
3.2786 |
6.8054 |
6.8054 |
1.0752 |
1.0752 |
| H7 |
1.0752 |
2.1893 |
2.0623 |
2.7028 |
3.2786 |
3.6449 |
| 3.1161 |
3.9260 |
3.9260 |
4.2109 |
4.2109 |
| H8 |
2.1893 |
1.0752 |
2.7028 |
2.0623 |
3.6449 |
3.2786 |
3.1161 |
| 4.2109 |
4.2109 |
3.9260 |
3.9260 |
| H9 |
3.3108 |
4.2922 |
2.0813 |
5.5373 |
1.0752 |
6.8054 |
3.9260 |
4.2109 |
| 1.8364 |
7.2944 |
7.5220 |
| H10 |
3.3108 |
4.2922 |
2.0813 |
5.5373 |
1.0752 |
6.8054 |
3.9260 |
4.2109 |
1.8364 |
| 7.5220 |
7.2944 |
| H11 |
4.2922 |
3.3108 |
5.5373 |
2.0813 |
6.8054 |
1.0752 |
4.2109 |
3.9260 |
7.2944 |
7.5220 |
| 1.8364 |
| H12 |
4.2922 |
3.3108 |
5.5373 |
2.0813 |
6.8054 |
1.0752 |
4.2109 |
3.9260 |
7.5220 |
7.2944 |
1.8364 |
|
Maximum atom distance is 7.5220Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.798 |
|
C1 |
C3 |
C5 |
179.526 |
|
C2 |
C1 |
C3 |
123.798 |
|
C2 |
C4 |
C6 |
179.526 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.108 |
|
C2 |
C1 |
H7 |
117.108 |
|
C3 |
C1 |
H7 |
119.095 |
|
C3 |
C5 |
H9 |
121.353 |
|
C3 |
C5 |
H10 |
121.353 |
|
C4 |
C2 |
H8 |
119.095 |
|
C4 |
C6 |
H11 |
121.353 |
|
C4 |
C6 |
H12 |
121.353 |
|
H9 |
C5 |
H10 |
117.294 |
|
H11 |
C6 |
H12 |
117.294 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.