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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
B3LYP/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 |
0.0000 |
0.7607 |
|
0.7607 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.1073 |
|
2.1073 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1800 |
-0.1254 |
|
-0.1254 |
1.1800 |
0.0000 |
| C4 |
0.0000 |
-1.1800 |
-0.1254 |
|
-0.1254 |
-1.1800 |
0.0000 |
| C5 |
0.0000 |
0.7378 |
-1.4076 |
|
-1.4076 |
0.7378 |
0.0000 |
| C6 |
0.0000 |
-0.7378 |
-1.4076 |
|
-1.4076 |
-0.7378 |
0.0000 |
| H7 |
0.0000 |
0.9265 |
2.6746 |
|
2.6746 |
0.9265 |
0.0000 |
| H8 |
0.0000 |
-0.9265 |
2.6746 |
|
2.6746 |
-0.9265 |
0.0000 |
| H9 |
0.0000 |
2.2060 |
0.2205 |
|
0.2205 |
2.2060 |
0.0000 |
| H10 |
0.0000 |
-2.2060 |
0.2205 |
|
0.2205 |
-2.2060 |
0.0000 |
| H11 |
0.0000 |
1.3515 |
-2.3010 |
|
-2.3010 |
1.3515 |
0.0000 |
| H12 |
0.0000 |
-1.3515 |
-2.3010 |
|
-2.3010 |
-1.3515 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3466 |
1.4756 |
1.4756 |
2.2904 |
2.2904 |
2.1264 |
2.1264 |
2.2712 |
2.2712 |
3.3467 |
3.3467 |
| C2 |
1.3466 |
| 2.5253 |
2.5253 |
3.5915 |
3.5915 |
1.0864 |
1.0864 |
2.9028 |
2.9028 |
4.6108 |
4.6108 |
| C3 |
1.4756 |
2.5253 |
| 2.3599 |
1.3564 |
2.3069 |
2.8115 |
3.5039 |
1.0828 |
3.4036 |
2.1824 |
3.3379 |
| C4 |
1.4756 |
2.5253 |
2.3599 |
| 2.3069 |
1.3564 |
3.5039 |
2.8115 |
3.4036 |
1.0828 |
3.3379 |
2.1824 |
| C5 |
2.2904 |
3.5915 |
1.3564 |
2.3069 |
|
1.4756 |
4.0866 |
4.4085 |
2.1924 |
3.3640 |
1.0839 |
2.2723 |
| C6 |
2.2904 |
3.5915 |
2.3069 |
1.3564 |
1.4756 |
| 4.4085 |
4.0866 |
3.3640 |
2.1924 |
2.2723 |
1.0839 |
| H7 |
2.1264 |
1.0864 |
2.8115 |
3.5039 |
4.0866 |
4.4085 |
| 1.8530 |
2.7677 |
3.9794 |
4.9938 |
5.4723 |
| H8 |
2.1264 |
1.0864 |
3.5039 |
2.8115 |
4.4085 |
4.0866 |
1.8530 |
| 3.9794 |
2.7677 |
5.4723 |
4.9938 |
| H9 |
2.2712 |
2.9028 |
1.0828 |
3.4036 |
2.1924 |
3.3640 |
2.7677 |
3.9794 |
| 4.4120 |
2.6624 |
4.3605 |
| H10 |
2.2712 |
2.9028 |
3.4036 |
1.0828 |
3.3640 |
2.1924 |
3.9794 |
2.7677 |
4.4120 |
| 4.3605 |
2.6624 |
| H11 |
3.3467 |
4.6108 |
2.1824 |
3.3379 |
1.0839 |
2.2723 |
4.9938 |
5.4723 |
2.6624 |
4.3605 |
| 2.7030 |
| H12 |
3.3467 |
4.6108 |
3.3379 |
2.1824 |
2.2723 |
1.0839 |
5.4723 |
4.9938 |
4.3605 |
2.6624 |
2.7030 |
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Maximum atom distance is 5.4723Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
107.876 |
|
C1 |
C4 |
C6 |
107.876 |
|
C2 |
C1 |
C3 |
126.903 |
|
C2 |
C1 |
C4 |
126.903 |
|
C3 |
C1 |
C4 |
106.193 |
|
C3 |
C5 |
C6 |
109.027 |
|
C4 |
C6 |
C5 |
109.027 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
121.483 |
|
C1 |
C2 |
H8 |
121.483 |
|
C1 |
C3 |
H9 |
124.468 |
|
C1 |
C4 |
H10 |
124.468 |
|
C3 |
C5 |
H11 |
126.485 |
|
C4 |
C6 |
H12 |
126.485 |
|
C5 |
C3 |
H9 |
127.655 |
|
C5 |
C6 |
H12 |
124.488 |
|
C6 |
C4 |
H10 |
127.655 |
|
C6 |
C5 |
H11 |
124.488 |
|
H7 |
C2 |
H8 |
117.035 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.