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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 (1,2,4,5-Hexatetraene)
1Ag C2H
1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 INChIKey=ROAKNVNVSBKPLL-UHFFFAOYSA-N
B1B95/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3238 |
0.6535 |
0.0000 |
|
0.7167 |
-0.1349 |
0.0000 |
| C2 |
0.3238 |
-0.6535 |
0.0000 |
|
-0.7167 |
0.1349 |
0.0000 |
| C3 |
0.3238 |
1.7897 |
0.0000 |
|
1.6353 |
0.7960 |
0.0000 |
| C4 |
-0.3238 |
-1.7897 |
0.0000 |
|
-1.6353 |
-0.7960 |
0.0000 |
| C5 |
0.9684 |
2.9156 |
0.0000 |
|
2.5448 |
1.7213 |
0.0000 |
| C6 |
-0.9684 |
-2.9156 |
0.0000 |
|
-2.5448 |
-1.7213 |
0.0000 |
| H7 |
-1.4093 |
0.6676 |
0.0000 |
|
1.0240 |
-1.1760 |
0.0000 |
| H8 |
1.4093 |
-0.6676 |
0.0000 |
|
-1.0240 |
1.1760 |
0.0000 |
| H9 |
1.2490 |
3.4086 |
0.9249 |
|
2.9435 |
2.1247 |
0.9249 |
| H10 |
1.2490 |
3.4086 |
-0.9249 |
|
2.9435 |
2.1247 |
-0.9249 |
| H11 |
-1.2490 |
-3.4086 |
0.9249 |
|
-2.9435 |
-2.1247 |
0.9249 |
| H12 |
-1.2490 |
-3.4086 |
-0.9249 |
|
-2.9435 |
-2.1247 |
-0.9249 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4586 |
1.3078 |
2.4432 |
2.6052 |
3.6268 |
1.0855 |
2.1791 |
3.3045 |
3.3045 |
4.2675 |
4.2675 |
| C2 |
1.4586 |
| 2.4432 |
1.3078 |
3.6268 |
2.6052 |
2.1791 |
1.0855 |
4.2675 |
4.2675 |
3.3045 |
3.3045 |
| C3 |
1.3078 |
2.4432 |
| 3.6375 |
1.2974 |
4.8795 |
2.0646 |
2.6863 |
2.0814 |
2.0814 |
5.5092 |
5.5092 |
| C4 |
2.4432 |
1.3078 |
3.6375 |
| 4.8795 |
1.2974 |
2.6863 |
2.0646 |
5.5092 |
5.5092 |
2.0814 |
2.0814 |
| C5 |
2.6052 |
3.6268 |
1.2974 |
4.8795 |
| 6.1445 |
3.2722 |
3.6102 |
1.0850 |
1.0850 |
6.7652 |
6.7652 |
| C6 |
3.6268 |
2.6052 |
4.8795 |
1.2974 |
6.1445 |
| 3.6102 |
3.2722 |
6.7652 |
6.7652 |
1.0850 |
1.0850 |
| H7 |
1.0855 |
2.1791 |
2.0646 |
2.6863 |
3.2722 |
3.6102 |
| 3.1187 |
3.9287 |
3.9287 |
4.1829 |
4.1829 |
| H8 |
2.1791 |
1.0855 |
2.6863 |
2.0646 |
3.6102 |
3.2722 |
3.1187 |
| 4.1829 |
4.1829 |
3.9287 |
3.9287 |
| H9 |
3.3045 |
4.2675 |
2.0814 |
5.5092 |
1.0850 |
6.7652 |
3.9287 |
4.1829 |
| 1.8498 |
7.2605 |
7.4924 |
| H10 |
3.3045 |
4.2675 |
2.0814 |
5.5092 |
1.0850 |
6.7652 |
3.9287 |
4.1829 |
1.8498 |
| 7.4924 |
7.2605 |
| H11 |
4.2675 |
3.3045 |
5.5092 |
2.0814 |
6.7652 |
1.0850 |
4.1829 |
3.9287 |
7.2605 |
7.4924 |
| 1.8498 |
| H12 |
4.2675 |
3.3045 |
5.5092 |
2.0814 |
6.7652 |
1.0850 |
4.1829 |
3.9287 |
7.4924 |
7.2605 |
1.8498 |
|
Maximum atom distance is 7.4924Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.959 |
|
C1 |
C3 |
C5 |
179.888 |
|
C2 |
C1 |
C3 |
123.959 |
|
C2 |
C4 |
C6 |
179.888 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.103 |
|
C2 |
C1 |
H7 |
117.103 |
|
C3 |
C1 |
H7 |
118.938 |
|
C3 |
C5 |
H9 |
121.520 |
|
C3 |
C5 |
H10 |
121.520 |
|
C4 |
C2 |
H8 |
118.938 |
|
C4 |
C6 |
H11 |
121.520 |
|
C4 |
C6 |
H12 |
121.520 |
|
H9 |
C5 |
H10 |
116.960 |
|
H11 |
C6 |
H12 |
116.960 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.