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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 (Benzvalene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-2-4-5-3(1)6(4)5/h1-6H/t3-,4+,5-,6+ INChIKey=VMQPMGHYRISRHO-FBXFSONDSA-N
MP2/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7415 |
0.0000 |
-1.0332 |
|
-1.0332 |
0.0000 |
0.7415 |
| C2 |
-0.7415 |
0.0000 |
-1.0332 |
|
-1.0332 |
0.0000 |
-0.7415 |
| C3 |
0.0000 |
1.0850 |
-0.2069 |
|
-0.2069 |
1.0850 |
0.0000 |
| C4 |
0.0000 |
-1.0850 |
-0.2069 |
|
-0.2069 |
-1.0850 |
0.0000 |
| C5 |
0.0000 |
0.6784 |
1.2757 |
|
1.2757 |
0.6784 |
0.0000 |
| C6 |
0.0000 |
-0.6784 |
1.2757 |
|
1.2757 |
-0.6784 |
0.0000 |
| H7 |
1.5317 |
0.0000 |
-1.7939 |
|
-1.7939 |
0.0000 |
1.5317 |
| H8 |
-1.5317 |
0.0000 |
-1.7939 |
|
-1.7939 |
0.0000 |
-1.5317 |
| H9 |
0.0000 |
2.1339 |
-0.5418 |
|
-0.5418 |
2.1339 |
0.0000 |
| H10 |
0.0000 |
-2.1339 |
-0.5418 |
|
-0.5418 |
-2.1339 |
0.0000 |
| H11 |
0.0000 |
1.3764 |
2.1218 |
|
2.1218 |
1.3764 |
0.0000 |
| H12 |
0.0000 |
-1.3764 |
2.1218 |
|
2.1218 |
-1.3764 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4830 |
1.5523 |
1.5523 |
2.5181 |
2.5181 |
1.0969 |
2.3972 |
2.3119 |
2.3119 |
3.5211 |
3.5211 |
| C2 |
1.4830 |
|
1.5523 |
1.5523 |
2.5181 |
2.5181 |
2.3972 |
1.0969 |
2.3119 |
2.3119 |
3.5211 |
3.5211 |
| C3 |
1.5523 |
1.5523 |
| 2.1699 |
1.5373 |
2.3038 |
2.4581 |
2.4581 |
1.1011 |
3.2362 |
2.3469 |
3.3884 |
| C4 |
1.5523 |
1.5523 |
2.1699 |
| 2.3038 |
1.5373 |
2.4581 |
2.4581 |
3.2362 |
1.1011 |
3.3884 |
2.3469 |
| C5 |
2.5181 |
2.5181 |
1.5373 |
2.3038 |
|
1.3568 |
3.4970 |
3.4970 |
2.3284 |
3.3485 |
1.0969 |
2.2222 |
| C6 |
2.5181 |
2.5181 |
2.3038 |
1.5373 |
1.3568 |
| 3.4970 |
3.4970 |
3.3485 |
2.3284 |
2.2222 |
1.0969 |
| H7 |
1.0969 |
2.3972 |
2.4581 |
2.4581 |
3.4970 |
3.4970 |
| 3.0634 |
2.9099 |
2.9099 |
4.4242 |
4.4242 |
| H8 |
2.3972 |
1.0969 |
2.4581 |
2.4581 |
3.4970 |
3.4970 |
3.0634 |
| 2.9099 |
2.9099 |
4.4242 |
4.4242 |
| H9 |
2.3119 |
2.3119 |
1.1011 |
3.2362 |
2.3284 |
3.3485 |
2.9099 |
2.9099 |
| 4.2677 |
2.7693 |
4.4065 |
| H10 |
2.3119 |
2.3119 |
3.2362 |
1.1011 |
3.3485 |
2.3284 |
2.9099 |
2.9099 |
4.2677 |
| 4.4065 |
2.7693 |
| H11 |
3.5211 |
3.5211 |
2.3469 |
3.3884 |
1.0969 |
2.2222 |
4.4242 |
4.4242 |
2.7693 |
4.4065 |
| 2.7528 |
| H12 |
3.5211 |
3.5211 |
3.3884 |
2.3469 |
2.2222 |
1.0969 |
4.4242 |
4.4242 |
4.4065 |
2.7693 |
2.7528 |
|
Maximum atom distance is 4.4242Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
61.466 |
|
C1 |
C2 |
C4 |
61.466 |
|
C1 |
C3 |
C2 |
57.067 |
|
C1 |
C3 |
C5 |
109.177 |
|
C1 |
C4 |
C2 |
57.067 |
|
C1 |
C4 |
C6 |
109.177 |
|
C2 |
C1 |
C3 |
61.466 |
|
C2 |
C1 |
C4 |
61.466 |
|
C2 |
C3 |
C5 |
109.177 |
|
C2 |
C4 |
C6 |
109.177 |
|
C3 |
C1 |
C4 |
88.681 |
|
C3 |
C2 |
C4 |
88.681 |
|
C3 |
C5 |
C6 |
105.336 |
|
C4 |
C6 |
C5 |
105.336 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
136.087 |
|
C1 |
C3 |
H9 |
120.256 |
|
C1 |
C4 |
H10 |
120.256 |
|
C2 |
C1 |
H7 |
136.087 |
|
C2 |
C3 |
H9 |
120.256 |
|
C2 |
C4 |
H10 |
120.256 |
|
C3 |
C1 |
H7 |
135.504 |
|
C3 |
C2 |
H8 |
135.504 |
|
C3 |
C5 |
H11 |
125.146 |
|
C4 |
C1 |
H7 |
135.504 |
|
C4 |
C2 |
H8 |
135.504 |
|
C4 |
C6 |
H12 |
125.146 |
|
C5 |
C3 |
H9 |
123.046 |
|
C5 |
C6 |
H12 |
129.519 |
|
C6 |
C4 |
H10 |
123.046 |
|
C6 |
C5 |
H11 |
129.519 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.