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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
MP2=FULL/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7554 |
|
0.7554 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0922 |
|
2.0922 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1695 |
-0.1230 |
|
-0.1230 |
1.1695 |
0.0000 |
| C4 |
0.0000 |
-1.1695 |
-0.1230 |
|
-0.1230 |
-1.1695 |
0.0000 |
| C5 |
0.0000 |
0.7335 |
-1.3991 |
|
-1.3991 |
0.7335 |
0.0000 |
| C6 |
0.0000 |
-0.7335 |
-1.3991 |
|
-1.3991 |
-0.7335 |
0.0000 |
| H7 |
0.0000 |
0.9209 |
2.6523 |
|
2.6523 |
0.9209 |
0.0000 |
| H8 |
0.0000 |
-0.9209 |
2.6523 |
|
2.6523 |
-0.9209 |
0.0000 |
| H9 |
0.0000 |
2.1866 |
0.2223 |
|
0.2223 |
2.1866 |
0.0000 |
| H10 |
0.0000 |
-2.1866 |
0.2223 |
|
0.2223 |
-2.1866 |
0.0000 |
| H11 |
0.0000 |
1.3417 |
-2.2845 |
|
-2.2845 |
1.3417 |
0.0000 |
| H12 |
0.0000 |
-1.3417 |
-2.2845 |
|
-2.2845 |
-1.3417 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3368 |
1.4627 |
1.4627 |
2.2760 |
2.2760 |
2.1086 |
2.1086 |
2.2507 |
2.2507 |
3.3228 |
3.3228 |
| C2 |
1.3368 |
| 2.5050 |
2.5050 |
3.5675 |
3.5675 |
1.0778 |
1.0778 |
2.8771 |
2.8771 |
4.5777 |
4.5777 |
| C3 |
1.4627 |
2.5050 |
| 2.3390 |
1.3485 |
2.2913 |
2.7864 |
3.4745 |
1.0741 |
3.3739 |
2.1684 |
3.3133 |
| C4 |
1.4627 |
2.5050 |
2.3390 |
| 2.2913 |
1.3485 |
3.4745 |
2.7864 |
3.3739 |
1.0741 |
3.3133 |
2.1684 |
| C5 |
2.2760 |
3.5675 |
1.3485 |
2.2913 |
|
1.4670 |
4.0558 |
4.3762 |
2.1773 |
3.3401 |
1.0742 |
2.2562 |
| C6 |
2.2760 |
3.5675 |
2.2913 |
1.3485 |
1.4670 |
| 4.3762 |
4.0558 |
3.3401 |
2.1773 |
2.2562 |
1.0742 |
| H7 |
2.1086 |
1.0778 |
2.7864 |
3.4745 |
4.0558 |
4.3762 |
| 1.8417 |
2.7399 |
3.9448 |
4.9547 |
5.4306 |
| H8 |
2.1086 |
1.0778 |
3.4745 |
2.7864 |
4.3762 |
4.0558 |
1.8417 |
| 3.9448 |
2.7399 |
5.4306 |
4.9547 |
| H9 |
2.2507 |
2.8771 |
1.0741 |
3.3739 |
2.1773 |
3.3401 |
2.7399 |
3.9448 |
| 4.3733 |
2.6454 |
4.3282 |
| H10 |
2.2507 |
2.8771 |
3.3739 |
1.0741 |
3.3401 |
2.1773 |
3.9448 |
2.7399 |
4.3733 |
| 4.3282 |
2.6454 |
| H11 |
3.3228 |
4.5777 |
2.1684 |
3.3133 |
1.0742 |
2.2562 |
4.9547 |
5.4306 |
2.6454 |
4.3282 |
| 2.6833 |
| H12 |
3.3228 |
4.5777 |
3.3133 |
2.1684 |
2.2562 |
1.0742 |
5.4306 |
4.9547 |
4.3282 |
2.6454 |
2.6833 |
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Maximum atom distance is 5.4306Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
108.047 |
|
C1 |
C4 |
C6 |
108.047 |
|
C2 |
C1 |
C3 |
126.911 |
|
C2 |
C1 |
C4 |
126.911 |
|
C3 |
C1 |
C4 |
106.179 |
|
C3 |
C5 |
C6 |
108.864 |
|
C4 |
C6 |
C5 |
108.864 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
121.311 |
|
C1 |
C2 |
H8 |
121.311 |
|
C1 |
C3 |
H9 |
124.337 |
|
C1 |
C4 |
H10 |
124.337 |
|
C3 |
C5 |
H11 |
126.652 |
|
C4 |
C6 |
H12 |
126.652 |
|
C5 |
C3 |
H9 |
127.616 |
|
C5 |
C6 |
H12 |
124.484 |
|
C6 |
C4 |
H10 |
127.616 |
|
C6 |
C5 |
H11 |
124.484 |
|
H7 |
C2 |
H8 |
117.378 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.