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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
CCSD(T)/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3308 |
0.6564 |
0.0000 |
|
0.7222 |
-0.1370 |
0.0000 |
| C2 |
0.3308 |
-0.6564 |
0.0000 |
|
-0.7222 |
0.1370 |
0.0000 |
| C3 |
0.3308 |
1.7984 |
0.0000 |
|
1.6374 |
0.8138 |
0.0000 |
| C4 |
-0.3308 |
-1.7984 |
0.0000 |
|
-1.6374 |
-0.8138 |
0.0000 |
| C5 |
0.9957 |
2.9306 |
0.0000 |
|
2.5424 |
1.7651 |
0.0000 |
| C6 |
-0.9957 |
-2.9306 |
0.0000 |
|
-2.5424 |
-1.7651 |
0.0000 |
| H7 |
-1.4158 |
0.6724 |
0.0000 |
|
1.0367 |
-1.1756 |
0.0000 |
| H8 |
1.4158 |
-0.6724 |
0.0000 |
|
-1.0367 |
1.1756 |
0.0000 |
| H9 |
1.2773 |
3.4138 |
0.9289 |
|
2.9293 |
2.1690 |
0.9289 |
| H10 |
1.2773 |
3.4138 |
-0.9289 |
|
2.9293 |
2.1690 |
-0.9289 |
| H11 |
-1.2773 |
-3.4138 |
0.9289 |
|
-2.9293 |
-2.1690 |
0.9289 |
| H12 |
-1.2773 |
-3.4138 |
-0.9289 |
|
-2.9293 |
-2.1690 |
-0.9289 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4701 |
1.3198 |
2.4548 |
2.6328 |
3.6481 |
1.0851 |
2.1946 |
3.3245 |
3.3245 |
4.2808 |
4.2808 |
| C2 |
1.4701 |
| 2.4548 |
1.3198 |
3.6481 |
2.6328 |
2.1946 |
1.0851 |
4.2808 |
4.2808 |
3.3245 |
3.3245 |
| C3 |
1.3198 |
2.4548 |
| 3.6571 |
1.3130 |
4.9114 |
2.0781 |
2.6984 |
2.0901 |
2.0901 |
5.5331 |
5.5331 |
| C4 |
2.4548 |
1.3198 |
3.6571 |
| 4.9114 |
1.3130 |
2.6984 |
2.0781 |
5.5331 |
5.5331 |
2.0901 |
2.0901 |
| C5 |
2.6328 |
3.6481 |
1.3130 |
4.9114 |
| 6.1902 |
3.3038 |
3.6273 |
1.0843 |
1.0843 |
6.8030 |
6.8030 |
| C6 |
3.6481 |
2.6328 |
4.9114 |
1.3130 |
6.1902 |
| 3.6273 |
3.3038 |
6.8030 |
6.8030 |
1.0843 |
1.0843 |
| H7 |
1.0851 |
2.1946 |
2.0781 |
2.6984 |
3.3038 |
3.6273 |
| 3.1347 |
3.9536 |
3.9536 |
4.1927 |
4.1927 |
| H8 |
2.1946 |
1.0851 |
2.6984 |
2.0781 |
3.6273 |
3.3038 |
3.1347 |
| 4.1927 |
4.1927 |
3.9536 |
3.9536 |
| H9 |
3.3245 |
4.2808 |
2.0901 |
5.5331 |
1.0843 |
6.8030 |
3.9536 |
4.1927 |
| 1.8577 |
7.2899 |
7.5229 |
| H10 |
3.3245 |
4.2808 |
2.0901 |
5.5331 |
1.0843 |
6.8030 |
3.9536 |
4.1927 |
1.8577 |
| 7.5229 |
7.2899 |
| H11 |
4.2808 |
3.3245 |
5.5331 |
2.0901 |
6.8030 |
1.0843 |
4.1927 |
3.9536 |
7.2899 |
7.5229 |
| 1.8577 |
| H12 |
4.2808 |
3.3245 |
5.5331 |
2.0901 |
6.8030 |
1.0843 |
4.1927 |
3.9536 |
7.5229 |
7.2899 |
1.8577 |
|
Maximum atom distance is 7.5229Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.165 |
|
C1 |
C3 |
C5 |
179.665 |
|
C2 |
C1 |
C3 |
123.165 |
|
C2 |
C4 |
C6 |
179.665 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.589 |
|
C2 |
C1 |
H7 |
117.589 |
|
C3 |
C1 |
H7 |
119.246 |
|
C3 |
C5 |
H9 |
121.054 |
|
C3 |
C5 |
H10 |
121.054 |
|
C4 |
C2 |
H8 |
119.246 |
|
C4 |
C6 |
H11 |
121.054 |
|
C4 |
C6 |
H12 |
121.054 |
|
H9 |
C5 |
H10 |
117.891 |
|
H11 |
C6 |
H12 |
117.891 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.