|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/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 |
0.7546 |
|
0.7546 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.1051 |
|
2.1051 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1769 |
-0.1207 |
|
-0.1207 |
1.1769 |
0.0000 |
| C4 |
0.0000 |
-1.1769 |
-0.1207 |
|
-0.1207 |
-1.1769 |
0.0000 |
| C5 |
0.0000 |
0.7338 |
-1.4081 |
|
-1.4081 |
0.7338 |
0.0000 |
| C6 |
0.0000 |
-0.7338 |
-1.4081 |
|
-1.4081 |
-0.7338 |
0.0000 |
| H7 |
0.0000 |
0.9247 |
2.6664 |
|
2.6664 |
0.9247 |
0.0000 |
| H8 |
0.0000 |
-0.9247 |
2.6664 |
|
2.6664 |
-0.9247 |
0.0000 |
| H9 |
0.0000 |
2.2000 |
0.2233 |
|
0.2233 |
2.2000 |
0.0000 |
| H10 |
0.0000 |
-2.2000 |
0.2233 |
|
0.2233 |
-2.2000 |
0.0000 |
| H11 |
0.0000 |
1.3487 |
-2.2961 |
|
-2.2961 |
1.3487 |
0.0000 |
| H12 |
0.0000 |
-1.3487 |
-2.2961 |
|
-2.2961 |
-1.3487 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3505 |
1.4667 |
1.4667 |
2.2838 |
2.2838 |
2.1237 |
2.1237 |
2.2633 |
2.2633 |
3.3355 |
3.3355 |
| C2 |
1.3505 |
| 2.5178 |
2.5178 |
3.5891 |
3.5891 |
1.0817 |
1.0817 |
2.8951 |
2.8951 |
4.6032 |
4.6032 |
| C3 |
1.4667 |
2.5178 |
| 2.3539 |
1.3616 |
2.3040 |
2.7985 |
3.4907 |
1.0794 |
3.3945 |
2.1822 |
3.3333 |
| C4 |
1.4667 |
2.5178 |
2.3539 |
| 2.3040 |
1.3616 |
3.4907 |
2.7985 |
3.3945 |
1.0794 |
3.3333 |
2.1822 |
| C5 |
2.2838 |
3.5891 |
1.3616 |
2.3040 |
|
1.4676 |
4.0790 |
4.3992 |
2.1935 |
3.3569 |
1.0800 |
2.2639 |
| C6 |
2.2838 |
3.5891 |
2.3040 |
1.3616 |
1.4676 |
| 4.3992 |
4.0790 |
3.3569 |
2.1935 |
2.2639 |
1.0800 |
| H7 |
2.1237 |
1.0817 |
2.7985 |
3.4907 |
4.0790 |
4.3992 |
| 1.8493 |
2.7560 |
3.9664 |
4.9806 |
5.4584 |
| H8 |
2.1237 |
1.0817 |
3.4907 |
2.7985 |
4.3992 |
4.0790 |
1.8493 |
| 3.9664 |
2.7560 |
5.4584 |
4.9806 |
| H9 |
2.2633 |
2.8951 |
1.0794 |
3.3945 |
2.1935 |
3.3569 |
2.7560 |
3.9664 |
| 4.4001 |
2.6593 |
4.3521 |
| H10 |
2.2633 |
2.8951 |
3.3945 |
1.0794 |
3.3569 |
2.1935 |
3.9664 |
2.7560 |
4.4001 |
| 4.3521 |
2.6593 |
| H11 |
3.3355 |
4.6032 |
2.1822 |
3.3333 |
1.0800 |
2.2639 |
4.9806 |
5.4584 |
2.6593 |
4.3521 |
| 2.6973 |
| H12 |
3.3355 |
4.6032 |
3.3333 |
2.1822 |
2.2639 |
1.0800 |
5.4584 |
4.9806 |
4.3521 |
2.6593 |
2.6973 |
|
Maximum atom distance is 5.4584Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
107.644 |
|
C1 |
C4 |
C6 |
107.644 |
|
C2 |
C1 |
C3 |
126.637 |
|
C2 |
C1 |
C4 |
126.637 |
|
C3 |
C1 |
C4 |
106.726 |
|
C3 |
C5 |
C6 |
108.993 |
|
C4 |
C6 |
C5 |
108.993 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
121.259 |
|
C1 |
C2 |
H8 |
121.259 |
|
C1 |
C3 |
H9 |
124.781 |
|
C1 |
C4 |
H10 |
124.781 |
|
C3 |
C5 |
H11 |
126.305 |
|
C4 |
C6 |
H12 |
126.305 |
|
C5 |
C3 |
H9 |
127.575 |
|
C5 |
C6 |
H12 |
124.702 |
|
C6 |
C4 |
H10 |
127.575 |
|
C6 |
C5 |
H11 |
124.702 |
|
H7 |
C2 |
H8 |
117.482 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.