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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/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7206 |
0.0000 |
-1.0106 |
|
-1.0106 |
0.0000 |
0.7206 |
| C2 |
-0.7206 |
0.0000 |
-1.0106 |
|
-1.0106 |
0.0000 |
-0.7206 |
| C3 |
0.0000 |
1.0734 |
-0.2013 |
|
-0.2013 |
1.0734 |
0.0000 |
| C4 |
0.0000 |
-1.0734 |
-0.2013 |
|
-0.2013 |
-1.0734 |
0.0000 |
| C5 |
0.0000 |
0.6665 |
1.2496 |
|
1.2496 |
0.6665 |
0.0000 |
| C6 |
0.0000 |
-0.6665 |
1.2496 |
|
1.2496 |
-0.6665 |
0.0000 |
| H7 |
1.4778 |
0.0000 |
-1.7789 |
|
-1.7789 |
0.0000 |
1.4778 |
| H8 |
-1.4778 |
0.0000 |
-1.7789 |
|
-1.7789 |
0.0000 |
-1.4778 |
| H9 |
0.0000 |
2.1010 |
-0.5353 |
|
-0.5353 |
2.1010 |
0.0000 |
| H10 |
0.0000 |
-2.1010 |
-0.5353 |
|
-0.5353 |
-2.1010 |
0.0000 |
| H11 |
0.0000 |
1.3437 |
2.0884 |
|
2.0884 |
1.3437 |
0.0000 |
| H12 |
0.0000 |
-1.3437 |
2.0884 |
|
2.0884 |
-1.3437 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4413 |
1.5253 |
1.5253 |
2.4642 |
2.4642 |
1.0787 |
2.3288 |
2.2714 |
2.2714 |
3.4538 |
3.4538 |
| C2 |
1.4413 |
|
1.5253 |
1.5253 |
2.4642 |
2.4642 |
2.3288 |
1.0787 |
2.2714 |
2.2714 |
3.4538 |
3.4538 |
| C3 |
1.5253 |
1.5253 |
| 2.1468 |
1.5069 |
2.2654 |
2.4135 |
2.4135 |
1.0805 |
3.1919 |
2.3056 |
3.3294 |
| C4 |
1.5253 |
1.5253 |
2.1468 |
| 2.2654 |
1.5069 |
2.4135 |
2.4135 |
3.1919 |
1.0805 |
3.3294 |
2.3056 |
| C5 |
2.4642 |
2.4642 |
1.5069 |
2.2654 |
|
1.3330 |
3.4351 |
3.4351 |
2.2899 |
3.2931 |
1.0780 |
2.1781 |
| C6 |
2.4642 |
2.4642 |
2.2654 |
1.5069 |
1.3330 |
| 3.4351 |
3.4351 |
3.2931 |
2.2899 |
2.1781 |
1.0780 |
| H7 |
1.0787 |
2.3288 |
2.4135 |
2.4135 |
3.4351 |
3.4351 |
| 2.9556 |
2.8539 |
2.8539 |
4.3526 |
4.3526 |
| H8 |
2.3288 |
1.0787 |
2.4135 |
2.4135 |
3.4351 |
3.4351 |
2.9556 |
| 2.8539 |
2.8539 |
4.3526 |
4.3526 |
| H9 |
2.2714 |
2.2714 |
1.0805 |
3.1919 |
2.2899 |
3.2931 |
2.8539 |
2.8539 |
| 4.2020 |
2.7308 |
4.3301 |
| H10 |
2.2714 |
2.2714 |
3.1919 |
1.0805 |
3.2931 |
2.2899 |
2.8539 |
2.8539 |
4.2020 |
| 4.3301 |
2.7308 |
| H11 |
3.4538 |
3.4538 |
2.3056 |
3.3294 |
1.0780 |
2.1781 |
4.3526 |
4.3526 |
2.7308 |
4.3301 |
| 2.6874 |
| H12 |
3.4538 |
3.4538 |
3.3294 |
2.3056 |
2.1781 |
1.0780 |
4.3526 |
4.3526 |
4.3301 |
2.7308 |
2.6874 |
|
Maximum atom distance is 4.3526Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
61.806 |
|
C1 |
C2 |
C4 |
61.806 |
|
C1 |
C3 |
C2 |
56.388 |
|
C1 |
C3 |
C5 |
108.715 |
|
C1 |
C4 |
C2 |
56.388 |
|
C1 |
C4 |
C6 |
108.715 |
|
C2 |
C1 |
C3 |
61.806 |
|
C2 |
C1 |
C4 |
61.806 |
|
C2 |
C3 |
C5 |
108.715 |
|
C2 |
C4 |
C6 |
108.715 |
|
C3 |
C1 |
C4 |
89.454 |
|
C3 |
C2 |
C4 |
89.454 |
|
C3 |
C5 |
C6 |
105.666 |
|
C4 |
C6 |
C5 |
105.666 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
134.584 |
|
C1 |
C3 |
H9 |
120.349 |
|
C1 |
C4 |
H10 |
120.349 |
|
C2 |
C1 |
H7 |
134.584 |
|
C2 |
C3 |
H9 |
120.349 |
|
C2 |
C4 |
H10 |
120.349 |
|
C3 |
C1 |
H7 |
135.199 |
|
C3 |
C2 |
H8 |
135.199 |
|
C3 |
C5 |
H11 |
125.416 |
|
C4 |
C1 |
H7 |
135.199 |
|
C4 |
C2 |
H8 |
135.199 |
|
C4 |
C6 |
H12 |
125.416 |
|
C5 |
C3 |
H9 |
123.671 |
|
C5 |
C6 |
H12 |
128.918 |
|
C6 |
C4 |
H10 |
123.671 |
|
C6 |
C5 |
H11 |
128.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.