|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/Def2TZVPP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.7879 |
0.5220 |
|
0.0000 |
0.7879 |
0.5220 |
C2 |
0.0000 |
-0.7879 |
0.5220 |
|
0.0000 |
-0.7879 |
0.5220 |
H3 |
0.0000 |
1.3522 |
1.4630 |
|
0.0000 |
1.3522 |
1.4630 |
H4 |
0.0000 |
-1.3522 |
1.4630 |
|
0.0000 |
-1.3522 |
1.4630 |
C5 |
-1.3045 |
0.6721 |
-0.2645 |
|
-1.3045 |
0.6721 |
-0.2645 |
C6 |
1.3045 |
0.6721 |
-0.2645 |
|
1.3045 |
0.6721 |
-0.2645 |
C7 |
1.3045 |
-0.6721 |
-0.2645 |
|
1.3045 |
-0.6721 |
-0.2645 |
C8 |
-1.3045 |
-0.6721 |
-0.2645 |
|
-1.3045 |
-0.6721 |
-0.2645 |
H9 |
-1.9524 |
1.4271 |
-0.7108 |
|
-1.9524 |
1.4271 |
-0.7108 |
H10 |
1.9524 |
1.4271 |
-0.7108 |
|
1.9524 |
1.4271 |
-0.7108 |
H11 |
1.9524 |
-1.4271 |
-0.7108 |
|
1.9524 |
-1.4271 |
-0.7108 |
H12 |
-1.9524 |
-1.4271 |
-0.7108 |
|
-1.9524 |
-1.4271 |
-0.7108 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5758 |
1.0972 |
2.3378 |
1.5277 |
1.5277 |
2.1099 |
2.1099 |
2.3960 |
2.3960 |
3.1997 |
3.1997 |
C2 |
1.5758 |
| 2.3378 |
1.0972 |
2.1099 |
2.1099 |
1.5277 |
1.5277 |
3.1997 |
3.1997 |
2.3960 |
2.3960 |
H3 |
1.0972 |
2.3378 |
| 2.7044 |
2.2690 |
2.2690 |
2.9637 |
2.9637 |
2.9229 |
2.9229 |
4.0326 |
4.0326 |
H4 |
2.3378 |
1.0972 |
2.7044 |
| 2.9637 |
2.9637 |
2.2690 |
2.2690 |
4.0326 |
4.0326 |
2.9229 |
2.9229 |
C5 |
1.5277 |
2.1099 |
2.2690 |
2.9637 |
| 2.6091 |
2.9349 |
1.3441 |
1.0905 |
3.3730 |
3.9005 |
2.2418 |
C6 |
1.5277 |
2.1099 |
2.2690 |
2.9637 |
2.6091 |
|
1.3441 |
2.9349 |
3.3730 |
1.0905 |
2.2418 |
3.9005 |
C7 |
2.1099 |
1.5277 |
2.9637 |
2.2690 |
2.9349 |
1.3441 |
| 2.6091 |
3.9005 |
2.2418 |
1.0905 |
3.3730 |
C8 |
2.1099 |
1.5277 |
2.9637 |
2.2690 |
1.3441 |
2.9349 |
2.6091 |
| 2.2418 |
3.9005 |
3.3730 |
1.0905 |
H9 |
2.3960 |
3.1997 |
2.9229 |
4.0326 |
1.0905 |
3.3730 |
3.9005 |
2.2418 |
| 3.9049 |
4.8368 |
2.8542 |
H10 |
2.3960 |
3.1997 |
2.9229 |
4.0326 |
3.3730 |
1.0905 |
2.2418 |
3.9005 |
3.9049 |
| 2.8542 |
4.8368 |
H11 |
3.1997 |
2.3960 |
4.0326 |
2.9229 |
3.9005 |
2.2418 |
1.0905 |
3.3730 |
4.8368 |
2.8542 |
| 3.9049 |
H12 |
3.1997 |
2.3960 |
4.0326 |
2.9229 |
2.2418 |
3.9005 |
3.3730 |
1.0905 |
2.8542 |
4.8368 |
3.9049 |
|
Maximum atom distance is 4.8368Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
120.951 |
|
C2 |
C1 |
C3 |
120.951 |
C2 |
C1 |
C5 |
85.652 |
|
C2 |
C1 |
C6 |
85.652 |
C3 |
C1 |
C5 |
118.719 |
|
C3 |
C1 |
C6 |
118.719 |
C5 |
C1 |
C6 |
117.285 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
85.652 |
|
C1 |
C2 |
H8 |
85.652 |
C1 |
C5 |
H8 |
94.348 |
|
C1 |
C5 |
H9 |
131.729 |
C1 |
C6 |
H7 |
94.348 |
|
C1 |
C6 |
H10 |
131.729 |
C2 |
H7 |
C6 |
94.348 |
|
C2 |
H7 |
H11 |
131.729 |
C2 |
H8 |
C5 |
94.348 |
|
C2 |
H8 |
H12 |
131.729 |
C4 |
C2 |
H7 |
118.719 |
|
C4 |
C2 |
H8 |
118.719 |
C5 |
H8 |
H12 |
133.820 |
|
C6 |
H7 |
H11 |
133.820 |
H7 |
C6 |
H10 |
133.820 |
|
H8 |
C5 |
H9 |
133.820 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.