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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7890 |
0.5216 |
|
0.0000 |
0.7890 |
0.5216 |
| C2 |
0.0000 |
-0.7890 |
0.5216 |
|
0.0000 |
-0.7890 |
0.5216 |
| H3 |
0.0000 |
1.3539 |
1.4675 |
|
0.0000 |
1.3539 |
1.4675 |
| H4 |
0.0000 |
-1.3539 |
1.4675 |
|
0.0000 |
-1.3539 |
1.4675 |
| C5 |
-1.3098 |
0.6761 |
-0.2646 |
|
-1.3098 |
0.6761 |
-0.2646 |
| C6 |
1.3098 |
0.6761 |
-0.2646 |
|
1.3098 |
0.6761 |
-0.2646 |
| C7 |
1.3098 |
-0.6761 |
-0.2646 |
|
1.3098 |
-0.6761 |
-0.2646 |
| C8 |
-1.3098 |
-0.6761 |
-0.2646 |
|
-1.3098 |
-0.6761 |
-0.2646 |
| H9 |
-1.9592 |
1.4352 |
-0.7111 |
|
-1.9592 |
1.4352 |
-0.7111 |
| H10 |
1.9592 |
1.4352 |
-0.7111 |
|
1.9592 |
1.4352 |
-0.7111 |
| H11 |
1.9592 |
-1.4352 |
-0.7111 |
|
1.9592 |
-1.4352 |
-0.7111 |
| H12 |
-1.9592 |
-1.4352 |
-0.7111 |
|
-1.9592 |
-1.4352 |
-0.7111 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5780 |
1.1017 |
2.3424 |
1.5318 |
1.5318 |
2.1167 |
2.1167 |
2.4032 |
2.4032 |
3.2102 |
3.2102 |
| C2 |
1.5780 |
| 2.3424 |
1.1017 |
2.1167 |
2.1167 |
1.5318 |
1.5318 |
3.2102 |
3.2102 |
2.4032 |
2.4032 |
| H3 |
1.1017 |
2.3424 |
| 2.7078 |
2.2749 |
2.2749 |
2.9727 |
2.9727 |
2.9311 |
2.9311 |
4.0452 |
4.0452 |
| H4 |
2.3424 |
1.1017 |
2.7078 |
| 2.9727 |
2.9727 |
2.2749 |
2.2749 |
4.0452 |
4.0452 |
2.9311 |
2.9311 |
| C5 |
1.5318 |
2.1167 |
2.2749 |
2.9727 |
| 2.6197 |
2.9481 |
1.3523 |
1.0942 |
3.3856 |
3.9171 |
2.2536 |
| C6 |
1.5318 |
2.1167 |
2.2749 |
2.9727 |
2.6197 |
|
1.3523 |
2.9481 |
3.3856 |
1.0942 |
2.2536 |
3.9171 |
| C7 |
2.1167 |
1.5318 |
2.9727 |
2.2749 |
2.9481 |
1.3523 |
| 2.6197 |
3.9171 |
2.2536 |
1.0942 |
3.3856 |
| C8 |
2.1167 |
1.5318 |
2.9727 |
2.2749 |
1.3523 |
2.9481 |
2.6197 |
| 2.2536 |
3.9171 |
3.3856 |
1.0942 |
| H9 |
2.4032 |
3.2102 |
2.9311 |
4.0452 |
1.0942 |
3.3856 |
3.9171 |
2.2536 |
| 3.9184 |
4.8573 |
2.8705 |
| H10 |
2.4032 |
3.2102 |
2.9311 |
4.0452 |
3.3856 |
1.0942 |
2.2536 |
3.9171 |
3.9184 |
| 2.8705 |
4.8573 |
| H11 |
3.2102 |
2.4032 |
4.0452 |
2.9311 |
3.9171 |
2.2536 |
1.0942 |
3.3856 |
4.8573 |
2.8705 |
| 3.9184 |
| H12 |
3.2102 |
2.4032 |
4.0452 |
2.9311 |
2.2536 |
3.9171 |
3.3856 |
1.0942 |
2.8705 |
4.8573 |
3.9184 |
|
Maximum atom distance is 4.8573Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.848 |
|
C2 |
C1 |
C3 |
120.848 |
|
C2 |
C1 |
C5 |
85.775 |
|
C2 |
C1 |
C6 |
85.775 |
|
C3 |
C1 |
C5 |
118.581 |
|
C3 |
C1 |
C6 |
118.581 |
|
C5 |
C1 |
C6 |
117.538 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
85.775 |
|
C1 |
C2 |
H8 |
85.775 |
|
C1 |
C5 |
H8 |
94.225 |
|
C1 |
C5 |
H9 |
131.740 |
|
C1 |
C6 |
H7 |
94.225 |
|
C1 |
C6 |
H10 |
131.740 |
|
C2 |
H7 |
C6 |
94.225 |
|
C2 |
H7 |
H11 |
131.740 |
|
C2 |
H8 |
C5 |
94.225 |
|
C2 |
H8 |
H12 |
131.740 |
|
C4 |
C2 |
H7 |
118.581 |
|
C4 |
C2 |
H8 |
118.581 |
|
C5 |
H8 |
H12 |
133.929 |
|
C6 |
H7 |
H11 |
133.929 |
|
H7 |
C6 |
H10 |
133.929 |
|
H8 |
C5 |
H9 |
133.929 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.