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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
PBEPBE/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8095 |
0.5583 |
|
0.0000 |
0.8095 |
0.5583 |
C2 |
0.0000 |
-0.8095 |
0.5583 |
|
0.0000 |
-0.8095 |
0.5583 |
H3 |
0.0000 |
1.3850 |
1.4920 |
|
0.0000 |
1.3850 |
1.4920 |
H4 |
0.0000 |
-1.3850 |
1.4920 |
|
0.0000 |
-1.3850 |
1.4920 |
C5 |
-1.3015 |
0.6776 |
-0.2788 |
|
-1.3015 |
0.6776 |
-0.2788 |
C6 |
1.3015 |
0.6776 |
-0.2788 |
|
1.3015 |
0.6776 |
-0.2788 |
C7 |
1.3015 |
-0.6776 |
-0.2788 |
|
1.3015 |
-0.6776 |
-0.2788 |
C8 |
-1.3015 |
-0.6776 |
-0.2788 |
|
-1.3015 |
-0.6776 |
-0.2788 |
H9 |
-1.9341 |
1.4302 |
-0.7481 |
|
-1.9341 |
1.4302 |
-0.7481 |
H10 |
1.9341 |
1.4302 |
-0.7481 |
|
1.9341 |
1.4302 |
-0.7481 |
H11 |
1.9341 |
-1.4302 |
-0.7481 |
|
1.9341 |
-1.4302 |
-0.7481 |
H12 |
-1.9341 |
-1.4302 |
-0.7481 |
|
-1.9341 |
-1.4302 |
-0.7481 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
C1 |
| 1.6190 |
1.0968 |
2.3848 |
1.5531 |
1.5531 |
2.1461 |
2.1461 |
2.4151 |
2.4151 |
3.2347 |
3.2347 |
C2 |
1.6190 |
| 2.3848 |
1.0968 |
2.1461 |
2.1461 |
1.5531 |
1.5531 |
3.2347 |
3.2347 |
2.4151 |
2.4151 |
H3 |
1.0968 |
2.3848 |
| 2.7699 |
2.3087 |
2.3087 |
3.0139 |
3.0139 |
2.9598 |
2.9598 |
4.0846 |
4.0846 |
H4 |
2.3848 |
1.0968 |
2.7699 |
| 3.0139 |
3.0139 |
2.3087 |
2.3087 |
4.0846 |
4.0846 |
2.9598 |
2.9598 |
C5 |
1.5531 |
2.1461 |
2.3087 |
3.0139 |
| 2.6029 |
2.9346 |
1.3552 |
1.0894 |
3.3549 |
3.8899 |
2.2501 |
C6 |
1.5531 |
2.1461 |
2.3087 |
3.0139 |
2.6029 |
|
1.3552 |
2.9346 |
3.3549 |
1.0894 |
2.2501 |
3.8899 |
C7 |
2.1461 |
1.5531 |
3.0139 |
2.3087 |
2.9346 |
1.3552 |
| 2.6029 |
3.8899 |
2.2501 |
1.0894 |
3.3549 |
C8 |
2.1461 |
1.5531 |
3.0139 |
2.3087 |
1.3552 |
2.9346 |
2.6029 |
| 2.2501 |
3.8899 |
3.3549 |
1.0894 |
H9 |
2.4151 |
3.2347 |
2.9598 |
4.0846 |
1.0894 |
3.3549 |
3.8899 |
2.2501 |
| 3.8681 |
4.8108 |
2.8603 |
H10 |
2.4151 |
3.2347 |
2.9598 |
4.0846 |
3.3549 |
1.0894 |
2.2501 |
3.8899 |
3.8681 |
| 2.8603 |
4.8108 |
H11 |
3.2347 |
2.4151 |
4.0846 |
2.9598 |
3.8899 |
2.2501 |
1.0894 |
3.3549 |
4.8108 |
2.8603 |
| 3.8681 |
H12 |
3.2347 |
2.4151 |
4.0846 |
2.9598 |
2.2501 |
3.8899 |
3.3549 |
1.0894 |
2.8603 |
4.8108 |
3.8681 |
|
Maximum atom distance is 4.8108Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
121.647 |
|
C2 |
C1 |
C3 |
121.647 |
C2 |
C1 |
C5 |
85.128 |
|
C2 |
C1 |
C6 |
85.128 |
C3 |
C1 |
C5 |
120.227 |
|
C3 |
C1 |
C6 |
120.227 |
C5 |
C1 |
C6 |
113.859 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
85.128 |
|
C1 |
C2 |
H8 |
85.128 |
C1 |
C5 |
H8 |
94.872 |
|
C1 |
C5 |
H9 |
131.310 |
C1 |
C6 |
H7 |
94.872 |
|
C1 |
C6 |
H10 |
131.310 |
C2 |
H7 |
C6 |
94.872 |
|
C2 |
H7 |
H11 |
131.310 |
C2 |
H8 |
C5 |
94.872 |
|
C2 |
H8 |
H12 |
131.310 |
C4 |
C2 |
H7 |
120.227 |
|
C4 |
C2 |
H8 |
120.227 |
C5 |
H8 |
H12 |
133.696 |
|
C6 |
H7 |
H11 |
133.696 |
H7 |
C6 |
H10 |
133.696 |
|
H8 |
C5 |
H9 |
133.696 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.