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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 (Fulvene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2 INChIKey=PGTKVMVZBBZCKQ-UHFFFAOYSA-N
mPW1PW91/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7648 |
|
0.7648 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.1034 |
|
2.1034 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1828 |
-0.1269 |
|
-0.1269 |
1.1828 |
0.0000 |
| C4 |
0.0000 |
-1.1828 |
-0.1269 |
|
-0.1269 |
-1.1828 |
0.0000 |
| C5 |
0.0000 |
0.7418 |
-1.4058 |
|
-1.4058 |
0.7418 |
0.0000 |
| C6 |
0.0000 |
-0.7418 |
-1.4058 |
|
-1.4058 |
-0.7418 |
0.0000 |
| H7 |
0.0000 |
0.9249 |
2.6702 |
|
2.6702 |
0.9249 |
0.0000 |
| H8 |
0.0000 |
-0.9249 |
2.6702 |
|
2.6702 |
-0.9249 |
0.0000 |
| H9 |
0.0000 |
2.2042 |
0.2204 |
|
0.2204 |
2.2042 |
0.0000 |
| H10 |
0.0000 |
-2.2042 |
0.2204 |
|
0.2204 |
-2.2042 |
0.0000 |
| H11 |
0.0000 |
1.3485 |
-2.2987 |
|
-2.2987 |
1.3485 |
0.0000 |
| H12 |
0.0000 |
-1.3485 |
-2.2987 |
|
-2.2987 |
-1.3485 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3386 |
1.4813 |
1.4813 |
2.2938 |
2.2938 |
2.1180 |
2.1180 |
2.2704 |
2.2704 |
3.3471 |
3.3471 |
| C2 |
1.3386 |
| 2.5245 |
2.5245 |
3.5867 |
3.5867 |
1.0847 |
1.0847 |
2.8989 |
2.8989 |
4.6040 |
4.6040 |
| C3 |
1.4813 |
2.5245 |
| 2.3657 |
1.3528 |
2.3108 |
2.8090 |
3.5023 |
1.0788 |
3.4048 |
2.1781 |
3.3353 |
| C4 |
1.4813 |
2.5245 |
2.3657 |
| 2.3108 |
1.3528 |
3.5023 |
2.8090 |
3.4048 |
1.0788 |
3.3353 |
2.1781 |
| C5 |
2.2938 |
3.5867 |
1.3528 |
2.3108 |
|
1.4836 |
4.0801 |
4.4035 |
2.1871 |
3.3650 |
1.0795 |
2.2730 |
| C6 |
2.2938 |
3.5867 |
2.3108 |
1.3528 |
1.4836 |
| 4.4035 |
4.0801 |
3.3650 |
2.1871 |
2.2730 |
1.0795 |
| H7 |
2.1180 |
1.0847 |
2.8090 |
3.5023 |
4.0801 |
4.4035 |
| 1.8497 |
2.7637 |
3.9739 |
4.9869 |
5.4642 |
| H8 |
2.1180 |
1.0847 |
3.5023 |
2.8090 |
4.4035 |
4.0801 |
1.8497 |
| 3.9739 |
2.7637 |
5.4642 |
4.9869 |
| H9 |
2.2704 |
2.8989 |
1.0788 |
3.4048 |
2.1871 |
3.3650 |
2.7637 |
3.9739 |
| 4.4084 |
2.6605 |
4.3552 |
| H10 |
2.2704 |
2.8989 |
3.4048 |
1.0788 |
3.3650 |
2.1871 |
3.9739 |
2.7637 |
4.4084 |
| 4.3552 |
2.6605 |
| H11 |
3.3471 |
4.6040 |
2.1781 |
3.3353 |
1.0795 |
2.2730 |
4.9869 |
5.4642 |
2.6605 |
4.3552 |
| 2.6969 |
| H12 |
3.3471 |
4.6040 |
3.3353 |
2.1781 |
2.2730 |
1.0795 |
5.4642 |
4.9869 |
4.3552 |
2.6605 |
2.6969 |
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Maximum atom distance is 5.4642Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
107.983 |
|
C1 |
C4 |
C6 |
107.983 |
|
C2 |
C1 |
C3 |
127.011 |
|
C2 |
C1 |
C4 |
127.011 |
|
C3 |
C1 |
C4 |
105.978 |
|
C3 |
C5 |
C6 |
109.028 |
|
C4 |
C6 |
C5 |
109.028 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
121.503 |
|
C1 |
C2 |
H8 |
121.503 |
|
C1 |
C3 |
H9 |
124.205 |
|
C1 |
C4 |
H10 |
124.205 |
|
C3 |
C5 |
H11 |
126.779 |
|
C4 |
C6 |
H12 |
126.779 |
|
C5 |
C3 |
H9 |
127.812 |
|
C5 |
C6 |
H12 |
124.193 |
|
C6 |
C4 |
H10 |
127.812 |
|
C6 |
C5 |
H11 |
124.193 |
|
H7 |
C2 |
H8 |
116.994 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.