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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
PBEPBEultrafine/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7307 |
0.0000 |
-1.0152 |
|
-1.0152 |
0.0000 |
0.7307 |
C2 |
-0.7307 |
0.0000 |
-1.0152 |
|
-1.0152 |
0.0000 |
-0.7307 |
C3 |
0.0000 |
1.0793 |
-0.2012 |
|
-0.2012 |
1.0793 |
0.0000 |
C4 |
0.0000 |
-1.0793 |
-0.2012 |
|
-0.2012 |
-1.0793 |
0.0000 |
C5 |
0.0000 |
0.6758 |
1.2562 |
|
1.2562 |
0.6758 |
0.0000 |
C6 |
0.0000 |
-0.6758 |
1.2562 |
|
1.2562 |
-0.6758 |
0.0000 |
H7 |
1.4970 |
0.0000 |
-1.8018 |
|
-1.8018 |
0.0000 |
1.4970 |
H8 |
-1.4970 |
0.0000 |
-1.8018 |
|
-1.8018 |
0.0000 |
-1.4970 |
H9 |
0.0000 |
2.1232 |
-0.5463 |
|
-0.5463 |
2.1232 |
0.0000 |
H10 |
0.0000 |
-2.1232 |
-0.5463 |
|
-0.5463 |
-2.1232 |
0.0000 |
H11 |
0.0000 |
1.3641 |
2.1094 |
|
2.1094 |
1.3641 |
0.0000 |
H12 |
0.0000 |
-1.3641 |
2.1094 |
|
2.1094 |
-1.3641 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.4613 |
1.5367 |
1.5367 |
2.4800 |
2.4800 |
1.0982 |
2.3625 |
2.2938 |
2.2938 |
3.4869 |
3.4869 |
C2 |
1.4613 |
|
1.5367 |
1.5367 |
2.4800 |
2.4800 |
2.3625 |
1.0982 |
2.2938 |
2.2938 |
3.4869 |
3.4869 |
C3 |
1.5367 |
1.5367 |
| 2.1585 |
1.5122 |
2.2813 |
2.4429 |
2.4429 |
1.0995 |
3.2210 |
2.3281 |
3.3629 |
C4 |
1.5367 |
1.5367 |
2.1585 |
| 2.2813 |
1.5122 |
2.4429 |
2.4429 |
3.2210 |
1.0995 |
3.3629 |
2.3281 |
C5 |
2.4800 |
2.4800 |
1.5122 |
2.2813 |
|
1.3516 |
3.4713 |
3.4713 |
2.3117 |
3.3291 |
1.0962 |
2.2112 |
C6 |
2.4800 |
2.4800 |
2.2813 |
1.5122 |
1.3516 |
| 3.4713 |
3.4713 |
3.3291 |
2.3117 |
2.2112 |
1.0962 |
H7 |
1.0982 |
2.3625 |
2.4429 |
2.4429 |
3.4713 |
3.4713 |
| 2.9941 |
2.8854 |
2.8854 |
4.4045 |
4.4045 |
H8 |
2.3625 |
1.0982 |
2.4429 |
2.4429 |
3.4713 |
3.4713 |
2.9941 |
| 2.8854 |
2.8854 |
4.4045 |
4.4045 |
H9 |
2.2938 |
2.2938 |
1.0995 |
3.2210 |
2.3117 |
3.3291 |
2.8854 |
2.8854 |
| 4.2463 |
2.7620 |
4.3834 |
H10 |
2.2938 |
2.2938 |
3.2210 |
1.0995 |
3.3291 |
2.3117 |
2.8854 |
2.8854 |
4.2463 |
| 4.3834 |
2.7620 |
H11 |
3.4869 |
3.4869 |
2.3281 |
3.3629 |
1.0962 |
2.2112 |
4.4045 |
4.4045 |
2.7620 |
4.3834 |
| 2.7283 |
H12 |
3.4869 |
3.4869 |
3.3629 |
2.3281 |
2.2112 |
1.0962 |
4.4045 |
4.4045 |
4.3834 |
2.7620 |
2.7283 |
|
Maximum atom distance is 4.4045Å
between atoms H7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
61.609 |
|
C1 |
C2 |
C4 |
61.609 |
C1 |
C3 |
C2 |
56.783 |
|
C1 |
C3 |
C5 |
108.855 |
C1 |
C4 |
C2 |
56.783 |
|
C1 |
C4 |
C6 |
108.855 |
C2 |
C1 |
C3 |
61.609 |
|
C2 |
C1 |
C4 |
61.609 |
C2 |
C3 |
C5 |
108.855 |
|
C2 |
C4 |
C6 |
108.855 |
C3 |
C1 |
C4 |
89.229 |
|
C3 |
C2 |
C4 |
89.229 |
C3 |
C5 |
C6 |
105.473 |
|
C4 |
C6 |
C5 |
105.473 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
134.254 |
|
C1 |
C3 |
H9 |
120.039 |
C1 |
C4 |
H10 |
120.039 |
|
C2 |
C1 |
H7 |
134.254 |
C2 |
C3 |
H9 |
120.039 |
|
C2 |
C4 |
H10 |
120.039 |
C3 |
C1 |
H7 |
135.337 |
|
C3 |
C2 |
H8 |
135.337 |
C3 |
C5 |
H11 |
125.631 |
|
C4 |
C1 |
H7 |
135.337 |
C4 |
C2 |
H8 |
135.337 |
|
C4 |
C6 |
H12 |
125.631 |
C5 |
C3 |
H9 |
123.764 |
|
C5 |
C6 |
H12 |
128.896 |
C6 |
C4 |
H10 |
123.764 |
|
C6 |
C5 |
H11 |
128.896 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.