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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
MP3=FULL/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7261 |
0.0000 |
-1.0049 |
|
-1.0049 |
0.0000 |
0.7261 |
| C2 |
-0.7261 |
0.0000 |
-1.0049 |
|
-1.0049 |
0.0000 |
-0.7261 |
| C3 |
0.0000 |
1.0725 |
-0.2061 |
|
-0.2061 |
1.0725 |
0.0000 |
| C4 |
0.0000 |
-1.0725 |
-0.2061 |
|
-0.2061 |
-1.0725 |
0.0000 |
| C5 |
0.0000 |
0.6709 |
1.2499 |
|
1.2499 |
0.6709 |
0.0000 |
| C6 |
0.0000 |
-0.6709 |
1.2499 |
|
1.2499 |
-0.6709 |
0.0000 |
| H7 |
1.4714 |
0.0000 |
-1.7797 |
|
-1.7797 |
0.0000 |
1.4714 |
| H8 |
-1.4714 |
0.0000 |
-1.7797 |
|
-1.7797 |
0.0000 |
-1.4714 |
| H9 |
0.0000 |
2.0982 |
-0.5411 |
|
-0.5411 |
2.0982 |
0.0000 |
| H10 |
0.0000 |
-2.0982 |
-0.5411 |
|
-0.5411 |
-2.0982 |
0.0000 |
| H11 |
0.0000 |
1.3476 |
2.0872 |
|
2.0872 |
1.3476 |
0.0000 |
| H12 |
0.0000 |
-1.3476 |
2.0872 |
|
2.0872 |
-1.3476 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4521 |
1.5217 |
1.5217 |
2.4620 |
2.4620 |
1.0751 |
2.3300 |
2.2682 |
2.2682 |
3.4502 |
3.4502 |
| C2 |
1.4521 |
|
1.5217 |
1.5217 |
2.4620 |
2.4620 |
2.3300 |
1.0751 |
2.2682 |
2.2682 |
3.4502 |
3.4502 |
| C3 |
1.5217 |
1.5217 |
| 2.1451 |
1.5104 |
2.2715 |
2.4065 |
2.4065 |
1.0790 |
3.1884 |
2.3097 |
3.3341 |
| C4 |
1.5217 |
1.5217 |
2.1451 |
| 2.2715 |
1.5104 |
2.4065 |
2.4065 |
3.1884 |
1.0790 |
3.3341 |
2.3097 |
| C5 |
2.4620 |
2.4620 |
1.5104 |
2.2715 |
|
1.3419 |
3.4342 |
3.4342 |
2.2902 |
3.2979 |
1.0765 |
2.1853 |
| C6 |
2.4620 |
2.4620 |
2.2715 |
1.5104 |
1.3419 |
| 3.4342 |
3.4342 |
3.2979 |
2.2902 |
2.1853 |
1.0765 |
| H7 |
1.0751 |
2.3300 |
2.4065 |
2.4065 |
3.4342 |
3.4342 |
| 2.9427 |
2.8463 |
2.8463 |
4.3512 |
4.3512 |
| H8 |
2.3300 |
1.0751 |
2.4065 |
2.4065 |
3.4342 |
3.4342 |
2.9427 |
| 2.8463 |
2.8463 |
4.3512 |
4.3512 |
| H9 |
2.2682 |
2.2682 |
1.0790 |
3.1884 |
2.2902 |
3.2979 |
2.8463 |
2.8463 |
| 4.1965 |
2.7334 |
4.3338 |
| H10 |
2.2682 |
2.2682 |
3.1884 |
1.0790 |
3.2979 |
2.2902 |
2.8463 |
2.8463 |
4.1965 |
| 4.3338 |
2.7334 |
| H11 |
3.4502 |
3.4502 |
2.3097 |
3.3341 |
1.0765 |
2.1853 |
4.3512 |
4.3512 |
2.7334 |
4.3338 |
| 2.6951 |
| H12 |
3.4502 |
3.4502 |
3.3341 |
2.3097 |
2.1853 |
1.0765 |
4.3512 |
4.3512 |
4.3338 |
2.7334 |
2.6951 |
|
Maximum atom distance is 4.3512Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
61.500 |
|
C1 |
C2 |
C4 |
61.500 |
|
C1 |
C3 |
C2 |
56.999 |
|
C1 |
C3 |
C5 |
108.579 |
|
C1 |
C4 |
C2 |
56.999 |
|
C1 |
C4 |
C6 |
108.579 |
|
C2 |
C1 |
C3 |
61.500 |
|
C2 |
C1 |
C4 |
61.500 |
|
C2 |
C3 |
C5 |
108.579 |
|
C2 |
C4 |
C6 |
108.579 |
|
C3 |
C1 |
C4 |
89.633 |
|
C3 |
C2 |
C4 |
89.633 |
|
C3 |
C5 |
C6 |
105.419 |
|
C4 |
C6 |
C5 |
105.419 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
133.888 |
|
C1 |
C3 |
H9 |
120.466 |
|
C1 |
C4 |
H10 |
120.466 |
|
C2 |
C1 |
H7 |
133.888 |
|
C2 |
C3 |
H9 |
120.466 |
|
C2 |
C4 |
H10 |
120.466 |
|
C3 |
C1 |
H7 |
135.161 |
|
C3 |
C2 |
H8 |
135.161 |
|
C3 |
C5 |
H11 |
125.637 |
|
C4 |
C1 |
H7 |
135.161 |
|
C4 |
C2 |
H8 |
135.161 |
|
C4 |
C6 |
H12 |
125.637 |
|
C5 |
C3 |
H9 |
123.507 |
|
C5 |
C6 |
H12 |
128.943 |
|
C6 |
C4 |
H10 |
123.507 |
|
C6 |
C5 |
H11 |
128.943 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.