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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7839 |
0.5245 |
|
0.0000 |
0.7839 |
0.5245 |
| C2 |
0.0000 |
-0.7839 |
0.5245 |
|
0.0000 |
-0.7839 |
0.5245 |
| H3 |
0.0000 |
1.3519 |
1.4646 |
|
0.0000 |
1.3519 |
1.4646 |
| H4 |
0.0000 |
-1.3519 |
1.4646 |
|
0.0000 |
-1.3519 |
1.4646 |
| C5 |
-1.3023 |
0.6700 |
-0.2655 |
|
-1.3023 |
0.6700 |
-0.2655 |
| C6 |
1.3023 |
0.6700 |
-0.2655 |
|
1.3023 |
0.6700 |
-0.2655 |
| C7 |
1.3023 |
-0.6700 |
-0.2655 |
|
1.3023 |
-0.6700 |
-0.2655 |
| C8 |
-1.3023 |
-0.6700 |
-0.2655 |
|
-1.3023 |
-0.6700 |
-0.2655 |
| H9 |
-1.9533 |
1.4235 |
-0.7128 |
|
-1.9533 |
1.4235 |
-0.7128 |
| H10 |
1.9533 |
1.4235 |
-0.7128 |
|
1.9533 |
1.4235 |
-0.7128 |
| H11 |
1.9533 |
-1.4235 |
-0.7128 |
|
1.9533 |
-1.4235 |
-0.7128 |
| H12 |
-1.9533 |
-1.4235 |
-0.7128 |
|
-1.9533 |
-1.4235 |
-0.7128 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5679 |
1.0983 |
2.3336 |
1.5275 |
1.5275 |
2.1058 |
2.1058 |
2.3991 |
2.3991 |
3.1968 |
3.1968 |
| C2 |
1.5679 |
| 2.3336 |
1.0983 |
2.1058 |
2.1058 |
1.5275 |
1.5275 |
3.1968 |
3.1968 |
2.3991 |
2.3991 |
| H3 |
1.0983 |
2.3336 |
| 2.7038 |
2.2703 |
2.2703 |
2.9627 |
2.9627 |
2.9260 |
2.9260 |
4.0323 |
4.0323 |
| H4 |
2.3336 |
1.0983 |
2.7038 |
| 2.9627 |
2.9627 |
2.2703 |
2.2703 |
4.0323 |
4.0323 |
2.9260 |
2.9260 |
| C5 |
1.5275 |
2.1058 |
2.2703 |
2.9627 |
| 2.6047 |
2.9292 |
1.3401 |
1.0916 |
3.3715 |
3.8965 |
2.2376 |
| C6 |
1.5275 |
2.1058 |
2.2703 |
2.9627 |
2.6047 |
|
1.3401 |
2.9292 |
3.3715 |
1.0916 |
2.2376 |
3.8965 |
| C7 |
2.1058 |
1.5275 |
2.9627 |
2.2703 |
2.9292 |
1.3401 |
| 2.6047 |
3.8965 |
2.2376 |
1.0916 |
3.3715 |
| C8 |
2.1058 |
1.5275 |
2.9627 |
2.2703 |
1.3401 |
2.9292 |
2.6047 |
| 2.2376 |
3.8965 |
3.3715 |
1.0916 |
| H9 |
2.3991 |
3.1968 |
2.9260 |
4.0323 |
1.0916 |
3.3715 |
3.8965 |
2.2376 |
| 3.9067 |
4.8340 |
2.8471 |
| H10 |
2.3991 |
3.1968 |
2.9260 |
4.0323 |
3.3715 |
1.0916 |
2.2376 |
3.8965 |
3.9067 |
| 2.8471 |
4.8340 |
| H11 |
3.1968 |
2.3991 |
4.0323 |
2.9260 |
3.8965 |
2.2376 |
1.0916 |
3.3715 |
4.8340 |
2.8471 |
| 3.9067 |
| H12 |
3.1968 |
2.3991 |
4.0323 |
2.9260 |
2.2376 |
3.8965 |
3.3715 |
1.0916 |
2.8471 |
4.8340 |
3.9067 |
|
Maximum atom distance is 4.8340Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.139 |
|
C2 |
C1 |
C3 |
121.139 |
|
C2 |
C1 |
C5 |
85.724 |
|
C2 |
C1 |
C6 |
85.724 |
|
C3 |
C1 |
C5 |
118.765 |
|
C3 |
C1 |
C6 |
118.765 |
|
C5 |
C1 |
C6 |
116.995 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
85.724 |
|
C1 |
C2 |
H8 |
85.724 |
|
C1 |
C5 |
H8 |
94.276 |
|
C1 |
C5 |
H9 |
131.984 |
|
C1 |
C6 |
H7 |
94.276 |
|
C1 |
C6 |
H10 |
131.984 |
|
C2 |
H7 |
C6 |
94.276 |
|
C2 |
H7 |
H11 |
131.984 |
|
C2 |
H8 |
C5 |
94.276 |
|
C2 |
H8 |
H12 |
131.984 |
|
C4 |
C2 |
H7 |
118.765 |
|
C4 |
C2 |
H8 |
118.765 |
|
C5 |
H8 |
H12 |
133.650 |
|
C6 |
H7 |
H11 |
133.650 |
|
H7 |
C6 |
H10 |
133.650 |
|
H8 |
C5 |
H9 |
133.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.