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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
HF/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 |
0.7699 |
|
0.7699 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0912 |
|
2.0912 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1791 |
-0.1334 |
|
-0.1334 |
1.1791 |
0.0000 |
| C4 |
0.0000 |
-1.1791 |
-0.1334 |
|
-0.1334 |
-1.1791 |
0.0000 |
| C5 |
0.0000 |
0.7445 |
-1.3944 |
|
-1.3944 |
0.7445 |
0.0000 |
| C6 |
0.0000 |
-0.7445 |
-1.3944 |
|
-1.3944 |
-0.7445 |
0.0000 |
| H7 |
0.0000 |
0.9134 |
2.6549 |
|
2.6549 |
0.9134 |
0.0000 |
| H8 |
0.0000 |
-0.9134 |
2.6549 |
|
2.6549 |
-0.9134 |
0.0000 |
| H9 |
0.0000 |
2.1916 |
0.2069 |
|
0.2069 |
2.1916 |
0.0000 |
| H10 |
0.0000 |
-2.1916 |
0.2069 |
|
0.2069 |
-2.1916 |
0.0000 |
| H11 |
0.0000 |
1.3440 |
-2.2787 |
|
-2.2787 |
1.3440 |
0.0000 |
| H12 |
0.0000 |
-1.3440 |
-2.2787 |
|
-2.2787 |
-1.3440 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3213 |
1.4853 |
1.4853 |
2.2887 |
2.2887 |
2.0947 |
2.0947 |
2.2628 |
2.2628 |
3.3316 |
3.3316 |
| C2 |
1.3213 |
| 2.5178 |
2.5178 |
3.5642 |
3.5642 |
1.0733 |
1.0733 |
2.8903 |
2.8903 |
4.5719 |
4.5719 |
| C3 |
1.4853 |
2.5178 |
| 2.3582 |
1.3338 |
2.3001 |
2.8009 |
3.4861 |
1.0681 |
3.3879 |
2.1516 |
3.3118 |
| C4 |
1.4853 |
2.5178 |
2.3582 |
| 2.3001 |
1.3338 |
3.4861 |
2.8009 |
3.3879 |
1.0681 |
3.3118 |
2.1516 |
| C5 |
2.2887 |
3.5642 |
1.3338 |
2.3001 |
|
1.4890 |
4.0528 |
4.3756 |
2.1583 |
3.3444 |
1.0683 |
2.2680 |
| C6 |
2.2887 |
3.5642 |
2.3001 |
1.3338 |
1.4890 |
| 4.3756 |
4.0528 |
3.3444 |
2.1583 |
2.2680 |
1.0683 |
| H7 |
2.0947 |
1.0733 |
2.8009 |
3.4861 |
4.0528 |
4.3756 |
| 1.8268 |
2.7617 |
3.9540 |
4.9523 |
5.4255 |
| H8 |
2.0947 |
1.0733 |
3.4861 |
2.8009 |
4.3756 |
4.0528 |
1.8268 |
| 3.9540 |
2.7617 |
5.4255 |
4.9523 |
| H9 |
2.2628 |
2.8903 |
1.0681 |
3.3879 |
2.1583 |
3.3444 |
2.7617 |
3.9540 |
| 4.3832 |
2.6261 |
4.3218 |
| H10 |
2.2628 |
2.8903 |
3.3879 |
1.0681 |
3.3444 |
2.1583 |
3.9540 |
2.7617 |
4.3832 |
| 4.3218 |
2.6261 |
| H11 |
3.3316 |
4.5719 |
2.1516 |
3.3118 |
1.0683 |
2.2680 |
4.9523 |
5.4255 |
2.6261 |
4.3218 |
| 2.6879 |
| H12 |
3.3316 |
4.5719 |
3.3118 |
2.1516 |
2.2680 |
1.0683 |
5.4255 |
4.9523 |
4.3218 |
2.6261 |
2.6879 |
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Maximum atom distance is 5.4255Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
108.437 |
|
C1 |
C4 |
C6 |
108.437 |
|
C2 |
C1 |
C3 |
127.453 |
|
C2 |
C1 |
C4 |
127.453 |
|
C3 |
C1 |
C4 |
105.094 |
|
C3 |
C5 |
C6 |
109.016 |
|
C4 |
C6 |
C5 |
109.016 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
121.681 |
|
C1 |
C2 |
H8 |
121.681 |
|
C1 |
C3 |
H9 |
123.973 |
|
C1 |
C4 |
H10 |
123.973 |
|
C3 |
C5 |
H11 |
126.851 |
|
C4 |
C6 |
H12 |
126.851 |
|
C5 |
C3 |
H9 |
127.590 |
|
C5 |
C6 |
H12 |
124.133 |
|
C6 |
C4 |
H10 |
127.590 |
|
C6 |
C5 |
H11 |
124.133 |
|
H7 |
C2 |
H8 |
116.638 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.