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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
B3LYP/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7205 |
0.0000 |
-1.0103 |
|
-1.0103 |
0.0000 |
0.7205 |
| C2 |
-0.7205 |
0.0000 |
-1.0103 |
|
-1.0103 |
0.0000 |
-0.7205 |
| C3 |
0.0000 |
1.0739 |
-0.2012 |
|
-0.2012 |
1.0739 |
0.0000 |
| C4 |
0.0000 |
-1.0739 |
-0.2012 |
|
-0.2012 |
-1.0739 |
0.0000 |
| C5 |
0.0000 |
0.6669 |
1.2491 |
|
1.2491 |
0.6669 |
0.0000 |
| C6 |
0.0000 |
-0.6669 |
1.2491 |
|
1.2491 |
-0.6669 |
0.0000 |
| H7 |
1.4777 |
0.0000 |
-1.7789 |
|
-1.7789 |
0.0000 |
1.4777 |
| H8 |
-1.4777 |
0.0000 |
-1.7789 |
|
-1.7789 |
0.0000 |
-1.4777 |
| H9 |
0.0000 |
2.1017 |
-0.5355 |
|
-0.5355 |
2.1017 |
0.0000 |
| H10 |
0.0000 |
-2.1017 |
-0.5355 |
|
-0.5355 |
-2.1017 |
0.0000 |
| H11 |
0.0000 |
1.3438 |
2.0883 |
|
2.0883 |
1.3438 |
0.0000 |
| H12 |
0.0000 |
-1.3438 |
2.0883 |
|
2.0883 |
-1.3438 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4411 |
1.5255 |
1.5255 |
2.4635 |
2.4635 |
1.0789 |
2.3288 |
2.2719 |
2.2719 |
3.4534 |
3.4534 |
| C2 |
1.4411 |
|
1.5255 |
1.5255 |
2.4635 |
2.4635 |
2.3288 |
1.0789 |
2.2719 |
2.2719 |
3.4534 |
3.4534 |
| C3 |
1.5255 |
1.5255 |
| 2.1479 |
1.5063 |
2.2658 |
2.4138 |
2.4138 |
1.0808 |
3.1932 |
2.3053 |
3.3297 |
| C4 |
1.5255 |
1.5255 |
2.1479 |
| 2.2658 |
1.5063 |
2.4138 |
2.4138 |
3.1932 |
1.0808 |
3.3297 |
2.3053 |
| C5 |
2.4635 |
2.4635 |
1.5063 |
2.2658 |
|
1.3337 |
3.4347 |
3.4347 |
2.2899 |
3.2939 |
1.0782 |
2.1788 |
| C6 |
2.4635 |
2.4635 |
2.2658 |
1.5063 |
1.3337 |
| 3.4347 |
3.4347 |
3.2939 |
2.2899 |
2.1788 |
1.0782 |
| H7 |
1.0789 |
2.3288 |
2.4138 |
2.4138 |
3.4347 |
3.4347 |
| 2.9555 |
2.8543 |
2.8543 |
4.3525 |
4.3525 |
| H8 |
2.3288 |
1.0789 |
2.4138 |
2.4138 |
3.4347 |
3.4347 |
2.9555 |
| 2.8543 |
2.8543 |
4.3525 |
4.3525 |
| H9 |
2.2719 |
2.2719 |
1.0808 |
3.1932 |
2.2899 |
3.2939 |
2.8543 |
2.8543 |
| 4.2034 |
2.7310 |
4.3308 |
| H10 |
2.2719 |
2.2719 |
3.1932 |
1.0808 |
3.2939 |
2.2899 |
2.8543 |
2.8543 |
4.2034 |
| 4.3308 |
2.7310 |
| H11 |
3.4534 |
3.4534 |
2.3053 |
3.3297 |
1.0782 |
2.1788 |
4.3525 |
4.3525 |
2.7310 |
4.3308 |
| 2.6877 |
| H12 |
3.4534 |
3.4534 |
3.3297 |
2.3053 |
2.1788 |
1.0782 |
4.3525 |
4.3525 |
4.3308 |
2.7310 |
2.6877 |
|
Maximum atom distance is 4.3525Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
61.815 |
|
C1 |
C2 |
C4 |
61.815 |
|
C1 |
C3 |
C2 |
56.369 |
|
C1 |
C3 |
C5 |
108.688 |
|
C1 |
C4 |
C2 |
56.369 |
|
C1 |
C4 |
C6 |
108.688 |
|
C2 |
C1 |
C3 |
61.815 |
|
C2 |
C1 |
C4 |
61.815 |
|
C2 |
C3 |
C5 |
108.688 |
|
C2 |
C4 |
C6 |
108.688 |
|
C3 |
C1 |
C4 |
89.495 |
|
C3 |
C2 |
C4 |
89.495 |
|
C3 |
C5 |
C6 |
105.679 |
|
C4 |
C6 |
C5 |
105.679 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
134.573 |
|
C1 |
C3 |
H9 |
120.355 |
|
C1 |
C4 |
H10 |
120.355 |
|
C2 |
C1 |
H7 |
134.573 |
|
C2 |
C3 |
H9 |
120.355 |
|
C2 |
C4 |
H10 |
120.355 |
|
C3 |
C1 |
H7 |
135.179 |
|
C3 |
C2 |
H8 |
135.179 |
|
C3 |
C5 |
H11 |
125.425 |
|
C4 |
C1 |
H7 |
135.179 |
|
C4 |
C2 |
H8 |
135.179 |
|
C4 |
C6 |
H12 |
125.425 |
|
C5 |
C3 |
H9 |
123.701 |
|
C5 |
C6 |
H12 |
128.896 |
|
C6 |
C4 |
H10 |
123.701 |
|
C6 |
C5 |
H11 |
128.896 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.