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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 (Dewar Benzene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7774 |
0.5217 |
|
0.0000 |
0.7774 |
0.5217 |
| C2 |
0.0000 |
-0.7774 |
0.5217 |
|
0.0000 |
-0.7774 |
0.5217 |
| H3 |
0.0000 |
1.3436 |
1.4411 |
|
0.0000 |
1.3436 |
1.4411 |
| H4 |
0.0000 |
-1.3436 |
1.4411 |
|
0.0000 |
-1.3436 |
1.4411 |
| C5 |
-1.2992 |
0.6599 |
-0.2642 |
|
-1.2992 |
0.6599 |
-0.2642 |
| C6 |
1.2992 |
0.6599 |
-0.2642 |
|
1.2992 |
0.6599 |
-0.2642 |
| C7 |
1.2992 |
-0.6599 |
-0.2642 |
|
1.2992 |
-0.6599 |
-0.2642 |
| C8 |
-1.2992 |
-0.6599 |
-0.2642 |
|
-1.2992 |
-0.6599 |
-0.2642 |
| H9 |
-1.9456 |
1.3966 |
-0.7007 |
|
-1.9456 |
1.3966 |
-0.7007 |
| H10 |
1.9456 |
1.3966 |
-0.7007 |
|
1.9456 |
1.3966 |
-0.7007 |
| H11 |
1.9456 |
-1.3966 |
-0.7007 |
|
1.9456 |
-1.3966 |
-0.7007 |
| H12 |
-1.9456 |
-1.3966 |
-0.7007 |
|
-1.9456 |
-1.3966 |
-0.7007 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5549 |
1.0798 |
2.3117 |
1.5229 |
1.5229 |
2.0908 |
2.0908 |
2.3797 |
2.3797 |
3.1632 |
3.1632 |
| C2 |
1.5549 |
| 2.3117 |
1.0798 |
2.0908 |
2.0908 |
1.5229 |
1.5229 |
3.1632 |
3.1632 |
2.3797 |
2.3797 |
| H3 |
1.0798 |
2.3117 |
| 2.6872 |
2.2502 |
2.2502 |
2.9343 |
2.9343 |
2.8940 |
2.8940 |
3.9852 |
3.9852 |
| H4 |
2.3117 |
1.0798 |
2.6872 |
| 2.9343 |
2.9343 |
2.2502 |
2.2502 |
3.9852 |
3.9852 |
2.8940 |
2.8940 |
| C5 |
1.5229 |
2.0908 |
2.2502 |
2.9343 |
| 2.5984 |
2.9144 |
1.3199 |
1.0729 |
3.3559 |
3.8664 |
2.1995 |
| C6 |
1.5229 |
2.0908 |
2.2502 |
2.9343 |
2.5984 |
|
1.3199 |
2.9144 |
3.3559 |
1.0729 |
2.1995 |
3.8664 |
| C7 |
2.0908 |
1.5229 |
2.9343 |
2.2502 |
2.9144 |
1.3199 |
| 2.5984 |
3.8664 |
2.1995 |
1.0729 |
3.3559 |
| C8 |
2.0908 |
1.5229 |
2.9343 |
2.2502 |
1.3199 |
2.9144 |
2.5984 |
| 2.1995 |
3.8664 |
3.3559 |
1.0729 |
| H9 |
2.3797 |
3.1632 |
2.8940 |
3.9852 |
1.0729 |
3.3559 |
3.8664 |
2.1995 |
| 3.8912 |
4.7900 |
2.7933 |
| H10 |
2.3797 |
3.1632 |
2.8940 |
3.9852 |
3.3559 |
1.0729 |
2.1995 |
3.8664 |
3.8912 |
| 2.7933 |
4.7900 |
| H11 |
3.1632 |
2.3797 |
3.9852 |
2.8940 |
3.8664 |
2.1995 |
1.0729 |
3.3559 |
4.7900 |
2.7933 |
| 3.8912 |
| H12 |
3.1632 |
2.3797 |
3.9852 |
2.8940 |
2.1995 |
3.8664 |
3.3559 |
1.0729 |
2.7933 |
4.7900 |
3.8912 |
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Maximum atom distance is 4.7900Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.625 |
|
C2 |
C1 |
C3 |
121.625 |
|
C2 |
C1 |
C5 |
85.575 |
|
C2 |
C1 |
C6 |
85.575 |
|
C3 |
C1 |
C5 |
118.675 |
|
C3 |
C1 |
C6 |
118.675 |
|
C5 |
C1 |
C6 |
117.100 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
85.575 |
|
C1 |
C2 |
H8 |
85.575 |
|
C1 |
C5 |
H8 |
94.425 |
|
C1 |
C5 |
H9 |
132.141 |
|
C1 |
C6 |
H7 |
94.425 |
|
C1 |
C6 |
H10 |
132.141 |
|
C2 |
H7 |
C6 |
94.425 |
|
C2 |
H7 |
H11 |
132.141 |
|
C2 |
H8 |
C5 |
94.425 |
|
C2 |
H8 |
H12 |
132.141 |
|
C4 |
C2 |
H7 |
118.675 |
|
C4 |
C2 |
H8 |
118.675 |
|
C5 |
H8 |
H12 |
133.365 |
|
C6 |
H7 |
H11 |
133.365 |
|
H7 |
C6 |
H10 |
133.365 |
|
H8 |
C5 |
H9 |
133.365 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.