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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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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
CCSD=FULL/aug-cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7342 |
0.0000 |
-1.0130 |
|
-1.0130 |
0.0000 |
0.7342 |
C2 |
-0.7342 |
0.0000 |
-1.0130 |
|
-1.0130 |
0.0000 |
-0.7342 |
C3 |
0.0000 |
1.0813 |
-0.2069 |
|
-0.2069 |
1.0813 |
0.0000 |
C4 |
0.0000 |
-1.0813 |
-0.2069 |
|
-0.2069 |
-1.0813 |
0.0000 |
C5 |
0.0000 |
0.6765 |
1.2584 |
|
1.2584 |
0.6765 |
0.0000 |
C6 |
0.0000 |
-0.6765 |
1.2584 |
|
1.2584 |
-0.6765 |
0.0000 |
H7 |
1.4965 |
0.0000 |
-1.7903 |
|
-1.7903 |
0.0000 |
1.4965 |
H8 |
-1.4965 |
0.0000 |
-1.7903 |
|
-1.7903 |
0.0000 |
-1.4965 |
H9 |
0.0000 |
2.1190 |
-0.5484 |
|
-0.5484 |
2.1190 |
0.0000 |
H10 |
0.0000 |
-2.1190 |
-0.5484 |
|
-0.5484 |
-2.1190 |
0.0000 |
H11 |
0.0000 |
1.3599 |
2.1078 |
|
2.1078 |
1.3599 |
0.0000 |
H12 |
0.0000 |
-1.3599 |
2.1078 |
|
2.1078 |
-1.3599 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.4685 |
1.5356 |
1.5356 |
2.4811 |
2.4811 |
1.0887 |
2.3622 |
2.2902 |
2.2902 |
3.4825 |
3.4825 |
C2 |
1.4685 |
|
1.5356 |
1.5356 |
2.4811 |
2.4811 |
2.3622 |
1.0887 |
2.2902 |
2.2902 |
3.4825 |
3.4825 |
C3 |
1.5356 |
1.5356 |
| 2.1627 |
1.5202 |
2.2885 |
2.4322 |
2.4322 |
1.0924 |
3.2185 |
2.3315 |
3.3642 |
C4 |
1.5356 |
1.5356 |
2.1627 |
| 2.2885 |
1.5202 |
2.4322 |
2.4322 |
3.2185 |
1.0924 |
3.3642 |
2.3315 |
C5 |
2.4811 |
2.4811 |
1.5202 |
2.2885 |
|
1.3531 |
3.4629 |
3.4629 |
2.3120 |
3.3286 |
1.0902 |
2.2065 |
C6 |
2.4811 |
2.4811 |
2.2885 |
1.5202 |
1.3531 |
| 3.4629 |
3.4629 |
3.3286 |
2.3120 |
2.2065 |
1.0902 |
H7 |
1.0887 |
2.3622 |
2.4322 |
2.4322 |
3.4629 |
3.4629 |
| 2.9929 |
2.8761 |
2.8761 |
4.3914 |
4.3914 |
H8 |
2.3622 |
1.0887 |
2.4322 |
2.4322 |
3.4629 |
3.4629 |
2.9929 |
| 2.8761 |
2.8761 |
4.3914 |
4.3914 |
H9 |
2.2902 |
2.2902 |
1.0924 |
3.2185 |
2.3120 |
3.3286 |
2.8761 |
2.8761 |
| 4.2380 |
2.7626 |
4.3770 |
H10 |
2.2902 |
2.2902 |
3.2185 |
1.0924 |
3.3286 |
2.3120 |
2.8761 |
2.8761 |
4.2380 |
| 4.3770 |
2.7626 |
H11 |
3.4825 |
3.4825 |
2.3315 |
3.3642 |
1.0902 |
2.2065 |
4.3914 |
4.3914 |
2.7626 |
4.3770 |
| 2.7198 |
H12 |
3.4825 |
3.4825 |
3.3642 |
2.3315 |
2.2065 |
1.0902 |
4.3914 |
4.3914 |
4.3770 |
2.7626 |
2.7198 |
|
Maximum atom distance is 4.3914Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
61.436 |
|
C1 |
C2 |
C4 |
61.436 |
C1 |
C3 |
C2 |
57.128 |
|
C1 |
C3 |
C5 |
108.569 |
C1 |
C4 |
C2 |
57.128 |
|
C1 |
C4 |
C6 |
108.569 |
C2 |
C1 |
C3 |
61.436 |
|
C2 |
C1 |
C4 |
61.436 |
C2 |
C3 |
C5 |
108.569 |
|
C2 |
C4 |
C6 |
108.569 |
C3 |
C1 |
C4 |
89.525 |
|
C3 |
C2 |
C4 |
89.525 |
C3 |
C5 |
C6 |
105.443 |
|
C4 |
C6 |
C5 |
105.443 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
134.438 |
|
C1 |
C3 |
H9 |
120.318 |
C1 |
C4 |
H10 |
120.318 |
|
C2 |
C1 |
H7 |
134.438 |
C2 |
C3 |
H9 |
120.318 |
|
C2 |
C4 |
H10 |
120.318 |
C3 |
C1 |
H7 |
135.198 |
|
C3 |
C2 |
H8 |
135.198 |
C3 |
C5 |
H11 |
125.740 |
|
C4 |
C1 |
H7 |
135.198 |
C4 |
C2 |
H8 |
135.198 |
|
C4 |
C6 |
H12 |
125.740 |
C5 |
C3 |
H9 |
123.658 |
|
C5 |
C6 |
H12 |
128.817 |
C6 |
C4 |
H10 |
123.658 |
|
C6 |
C5 |
H11 |
128.817 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.