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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
B97D3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7596 |
|
0.7596 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.1118 |
|
2.1118 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1830 |
-0.1240 |
|
-0.1240 |
1.1830 |
0.0000 |
| C4 |
0.0000 |
-1.1830 |
-0.1240 |
|
-0.1240 |
-1.1830 |
0.0000 |
| C5 |
0.0000 |
0.7391 |
-1.4119 |
|
-1.4119 |
0.7391 |
0.0000 |
| C6 |
0.0000 |
-0.7391 |
-1.4119 |
|
-1.4119 |
-0.7391 |
0.0000 |
| H7 |
0.0000 |
0.9300 |
2.6829 |
|
2.6829 |
0.9300 |
0.0000 |
| H8 |
0.0000 |
-0.9300 |
2.6829 |
|
2.6829 |
-0.9300 |
0.0000 |
| H9 |
0.0000 |
2.2113 |
0.2288 |
|
0.2288 |
2.2113 |
0.0000 |
| H10 |
0.0000 |
-2.2113 |
0.2288 |
|
0.2288 |
-2.2113 |
0.0000 |
| H11 |
0.0000 |
1.3537 |
-2.3105 |
|
-2.3105 |
1.3537 |
0.0000 |
| H12 |
0.0000 |
-1.3537 |
-2.3105 |
|
-2.3105 |
-1.3537 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3522 |
1.4765 |
1.4765 |
2.2938 |
2.2938 |
2.1364 |
2.1364 |
2.2741 |
2.2741 |
3.3553 |
3.3553 |
| C2 |
1.3522 |
| 2.5295 |
2.5295 |
3.6003 |
3.6003 |
1.0914 |
1.0914 |
2.9044 |
2.9044 |
4.6248 |
4.6248 |
| C3 |
1.4765 |
2.5295 |
| 2.3660 |
1.3622 |
2.3137 |
2.8183 |
3.5133 |
1.0872 |
3.4126 |
2.1932 |
3.3490 |
| C4 |
1.4765 |
2.5295 |
2.3660 |
| 2.3137 |
1.3622 |
3.5133 |
2.8183 |
3.4126 |
1.0872 |
3.3490 |
2.1932 |
| C5 |
2.2938 |
3.6003 |
1.3622 |
2.3137 |
|
1.4782 |
4.0992 |
4.4219 |
2.2044 |
3.3759 |
1.0887 |
2.2776 |
| C6 |
2.2938 |
3.6003 |
2.3137 |
1.3622 |
1.4782 |
| 4.4219 |
4.0992 |
3.3759 |
2.2044 |
2.2776 |
1.0887 |
| H7 |
2.1364 |
1.0914 |
2.8183 |
3.5133 |
4.0992 |
4.4219 |
| 1.8599 |
2.7685 |
3.9863 |
5.0114 |
5.4909 |
| H8 |
2.1364 |
1.0914 |
3.5133 |
2.8183 |
4.4219 |
4.0992 |
1.8599 |
| 3.9863 |
2.7685 |
5.4909 |
5.0114 |
| H9 |
2.2741 |
2.9044 |
1.0872 |
3.4126 |
2.2044 |
3.3759 |
2.7685 |
3.9863 |
| 4.4226 |
2.6802 |
4.3769 |
| H10 |
2.2741 |
2.9044 |
3.4126 |
1.0872 |
3.3759 |
2.2044 |
3.9863 |
2.7685 |
4.4226 |
| 4.3769 |
2.6802 |
| H11 |
3.3553 |
4.6248 |
2.1932 |
3.3490 |
1.0887 |
2.2776 |
5.0114 |
5.4909 |
2.6802 |
4.3769 |
| 2.7075 |
| H12 |
3.3553 |
4.6248 |
3.3490 |
2.1932 |
2.2776 |
1.0887 |
5.4909 |
5.0114 |
4.3769 |
2.6802 |
2.7075 |
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Maximum atom distance is 5.4909Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
108.194 |
|
C1 |
C4 |
C6 |
108.194 |
|
C2 |
C1 |
C3 |
127.090 |
|
C2 |
C1 |
C4 |
127.090 |
|
C3 |
C1 |
C4 |
105.820 |
|
C3 |
C5 |
C6 |
108.896 |
|
C4 |
C6 |
C5 |
108.896 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
121.690 |
|
C1 |
C2 |
H8 |
121.690 |
|
C1 |
C3 |
H9 |
124.004 |
|
C1 |
C4 |
H10 |
124.004 |
|
C3 |
C5 |
H11 |
126.824 |
|
C4 |
C6 |
H12 |
126.824 |
|
C5 |
C3 |
H9 |
127.802 |
|
C5 |
C6 |
H12 |
124.280 |
|
C6 |
C4 |
H10 |
127.802 |
|
C6 |
C5 |
H11 |
124.280 |
|
H7 |
C2 |
H8 |
116.620 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.