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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
CISD/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 |
0.7597 |
|
0.7597 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0917 |
|
2.0917 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1748 |
-0.1283 |
|
-0.1283 |
1.1748 |
0.0000 |
| C4 |
0.0000 |
-1.1748 |
-0.1283 |
|
-0.1283 |
-1.1748 |
0.0000 |
| C5 |
0.0000 |
0.7375 |
-1.3953 |
|
-1.3953 |
0.7375 |
0.0000 |
| C6 |
0.0000 |
-0.7375 |
-1.3953 |
|
-1.3953 |
-0.7375 |
0.0000 |
| H7 |
0.0000 |
0.9197 |
2.6586 |
|
2.6586 |
0.9197 |
0.0000 |
| H8 |
0.0000 |
-0.9197 |
2.6586 |
|
2.6586 |
-0.9197 |
0.0000 |
| H9 |
0.0000 |
2.1963 |
0.2149 |
|
0.2149 |
2.1963 |
0.0000 |
| H10 |
0.0000 |
-2.1963 |
0.2149 |
|
0.2149 |
-2.1963 |
0.0000 |
| H11 |
0.0000 |
1.3460 |
-2.2856 |
|
-2.2856 |
1.3460 |
0.0000 |
| H12 |
0.0000 |
-1.3460 |
-2.2856 |
|
-2.2856 |
-1.3460 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3320 |
1.4726 |
1.4726 |
2.2777 |
2.2777 |
2.1099 |
2.1099 |
2.2628 |
2.2628 |
3.3295 |
3.3295 |
| C2 |
1.3320 |
| 2.5117 |
2.5117 |
3.5641 |
3.5641 |
1.0804 |
1.0804 |
2.8889 |
2.8889 |
4.5796 |
4.5796 |
| C3 |
1.4726 |
2.5117 |
| 2.3495 |
1.3403 |
2.2938 |
2.7986 |
3.4862 |
1.0776 |
3.3884 |
2.1641 |
3.3179 |
| C4 |
1.4726 |
2.5117 |
2.3495 |
| 2.2938 |
1.3403 |
3.4862 |
2.7986 |
3.3884 |
1.0776 |
3.3179 |
2.1641 |
| C5 |
2.2777 |
3.5641 |
1.3403 |
2.2938 |
|
1.4749 |
4.0580 |
4.3795 |
2.1727 |
3.3465 |
1.0784 |
2.2657 |
| C6 |
2.2777 |
3.5641 |
2.2938 |
1.3403 |
1.4749 |
| 4.3795 |
4.0580 |
3.3465 |
2.1727 |
2.2657 |
1.0784 |
| H7 |
2.1099 |
1.0804 |
2.7986 |
3.4862 |
4.0580 |
4.3795 |
| 1.8394 |
2.7570 |
3.9599 |
4.9625 |
5.4386 |
| H8 |
2.1099 |
1.0804 |
3.4862 |
2.7986 |
4.3795 |
4.0580 |
1.8394 |
| 3.9599 |
2.7570 |
5.4386 |
4.9625 |
| H9 |
2.2628 |
2.8889 |
1.0776 |
3.3884 |
2.1727 |
3.3465 |
2.7570 |
3.9599 |
| 4.3925 |
2.6411 |
4.3359 |
| H10 |
2.2628 |
2.8889 |
3.3884 |
1.0776 |
3.3465 |
2.1727 |
3.9599 |
2.7570 |
4.3925 |
| 4.3359 |
2.6411 |
| H11 |
3.3295 |
4.5796 |
2.1641 |
3.3179 |
1.0784 |
2.2657 |
4.9625 |
5.4386 |
2.6411 |
4.3359 |
| 2.6921 |
| H12 |
3.3295 |
4.5796 |
3.3179 |
2.1641 |
2.2657 |
1.0784 |
5.4386 |
4.9625 |
4.3359 |
2.6411 |
2.6921 |
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Maximum atom distance is 5.4386Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
108.045 |
|
C1 |
C4 |
C6 |
108.045 |
|
C2 |
C1 |
C3 |
127.087 |
|
C2 |
C1 |
C4 |
127.087 |
|
C3 |
C1 |
C4 |
105.825 |
|
C3 |
C5 |
C6 |
109.043 |
|
C4 |
C6 |
C5 |
109.043 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
121.649 |
|
C1 |
C2 |
H8 |
121.649 |
|
C1 |
C3 |
H9 |
124.341 |
|
C1 |
C4 |
H10 |
124.341 |
|
C3 |
C5 |
H11 |
126.603 |
|
C4 |
C6 |
H12 |
126.603 |
|
C5 |
C3 |
H9 |
127.614 |
|
C5 |
C6 |
H12 |
124.354 |
|
C6 |
C4 |
H10 |
127.614 |
|
C6 |
C5 |
H11 |
124.354 |
|
H7 |
C2 |
H8 |
116.701 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.