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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 (Dewar Benzene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N
B3LYP/aug-cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.7867 |
0.5215 |
|
0.0000 |
0.7867 |
0.5215 |
C2 |
0.0000 |
-0.7867 |
0.5215 |
|
0.0000 |
-0.7867 |
0.5215 |
H3 |
0.0000 |
1.3509 |
1.4517 |
|
0.0000 |
1.3509 |
1.4517 |
H4 |
0.0000 |
-1.3509 |
1.4517 |
|
0.0000 |
-1.3509 |
1.4517 |
C5 |
-1.3033 |
0.6670 |
-0.2641 |
|
-1.3033 |
0.6670 |
-0.2641 |
C6 |
1.3033 |
0.6670 |
-0.2641 |
|
1.3033 |
0.6670 |
-0.2641 |
C7 |
1.3033 |
-0.6670 |
-0.2641 |
|
1.3033 |
-0.6670 |
-0.2641 |
C8 |
-1.3033 |
-0.6670 |
-0.2641 |
|
-1.3033 |
-0.6670 |
-0.2641 |
H9 |
-1.9496 |
1.4130 |
-0.7058 |
|
-1.9496 |
1.4130 |
-0.7058 |
H10 |
1.9496 |
1.4130 |
-0.7058 |
|
1.9496 |
1.4130 |
-0.7058 |
H11 |
1.9496 |
-1.4130 |
-0.7058 |
|
1.9496 |
-1.4130 |
-0.7058 |
H12 |
-1.9496 |
-1.4130 |
-0.7058 |
|
-1.9496 |
-1.4130 |
-0.7058 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5735 |
1.0880 |
2.3313 |
1.5265 |
1.5265 |
2.1046 |
2.1046 |
2.3873 |
2.3873 |
3.1853 |
3.1853 |
C2 |
1.5735 |
| 2.3313 |
1.0880 |
2.1046 |
2.1046 |
1.5265 |
1.5265 |
3.1853 |
3.1853 |
2.3873 |
2.3873 |
H3 |
1.0880 |
2.3313 |
| 2.7018 |
2.2606 |
2.2606 |
2.9521 |
2.9521 |
2.9085 |
2.9085 |
4.0118 |
4.0118 |
H4 |
2.3313 |
1.0880 |
2.7018 |
| 2.9521 |
2.9521 |
2.2606 |
2.2606 |
4.0118 |
4.0118 |
2.9085 |
2.9085 |
C5 |
1.5265 |
2.1046 |
2.2606 |
2.9521 |
| 2.6067 |
2.9282 |
1.3341 |
1.0813 |
3.3664 |
3.8863 |
2.2224 |
C6 |
1.5265 |
2.1046 |
2.2606 |
2.9521 |
2.6067 |
|
1.3341 |
2.9282 |
3.3664 |
1.0813 |
2.2224 |
3.8863 |
C7 |
2.1046 |
1.5265 |
2.9521 |
2.2606 |
2.9282 |
1.3341 |
| 2.6067 |
3.8863 |
2.2224 |
1.0813 |
3.3664 |
C8 |
2.1046 |
1.5265 |
2.9521 |
2.2606 |
1.3341 |
2.9282 |
2.6067 |
| 2.2224 |
3.8863 |
3.3664 |
1.0813 |
H9 |
2.3873 |
3.1853 |
2.9085 |
4.0118 |
1.0813 |
3.3664 |
3.8863 |
2.2224 |
| 3.8991 |
4.8156 |
2.8260 |
H10 |
2.3873 |
3.1853 |
2.9085 |
4.0118 |
3.3664 |
1.0813 |
2.2224 |
3.8863 |
3.8991 |
| 2.8260 |
4.8156 |
H11 |
3.1853 |
2.3873 |
4.0118 |
2.9085 |
3.8863 |
2.2224 |
1.0813 |
3.3664 |
4.8156 |
2.8260 |
| 3.8991 |
H12 |
3.1853 |
2.3873 |
4.0118 |
2.9085 |
2.2224 |
3.8863 |
3.3664 |
1.0813 |
2.8260 |
4.8156 |
3.8991 |
|
Maximum atom distance is 4.8156Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
121.234 |
|
C2 |
C1 |
C3 |
121.234 |
C2 |
C1 |
C5 |
85.502 |
|
C2 |
C1 |
C6 |
85.502 |
C3 |
C1 |
C5 |
118.731 |
|
C3 |
C1 |
C6 |
118.731 |
C5 |
C1 |
C6 |
117.260 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
85.502 |
|
C1 |
C2 |
H8 |
85.502 |
C1 |
C5 |
H8 |
94.498 |
|
C1 |
C5 |
H9 |
131.789 |
C1 |
C6 |
H7 |
94.498 |
|
C1 |
C6 |
H10 |
131.789 |
C2 |
H7 |
C6 |
94.498 |
|
C2 |
H7 |
H11 |
131.789 |
C2 |
H8 |
C5 |
94.498 |
|
C2 |
H8 |
H12 |
131.789 |
C4 |
C2 |
H7 |
118.731 |
|
C4 |
C2 |
H8 |
118.731 |
C5 |
H8 |
H12 |
133.622 |
|
C6 |
H7 |
H11 |
133.622 |
H7 |
C6 |
H10 |
133.622 |
|
H8 |
C5 |
H9 |
133.622 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.