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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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Geometry for C6H8 (1,4-Cyclohexadiene)
1Ag C2V
1910171554
InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 INChIKey=UVJHQYIOXKWHFD-UHFFFAOYSA-N
B1B95/cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4945 |
0.0000 |
0.0000 |
|
1.4945 |
0.0000 |
0.0000 |
| C2 |
-1.4945 |
0.0000 |
0.0000 |
|
-1.4945 |
0.0000 |
0.0000 |
| C3 |
-0.6668 |
1.2464 |
0.0000 |
|
-0.6668 |
1.2464 |
0.0000 |
| C4 |
0.6668 |
1.2464 |
0.0000 |
|
0.6668 |
1.2464 |
0.0000 |
| C5 |
-0.6668 |
-1.2464 |
0.0000 |
|
-0.6668 |
-1.2464 |
0.0000 |
| C6 |
0.6668 |
-1.2464 |
0.0000 |
|
0.6668 |
-1.2464 |
0.0000 |
| H7 |
1.2030 |
-2.1989 |
0.0000 |
|
1.2030 |
-2.1989 |
0.0000 |
| H8 |
-1.2030 |
-2.1989 |
0.0000 |
|
-1.2030 |
-2.1989 |
0.0000 |
| H9 |
1.2030 |
2.1989 |
0.0000 |
|
1.2030 |
2.1989 |
0.0000 |
| H10 |
-1.2030 |
2.1989 |
0.0000 |
|
-1.2030 |
2.1989 |
0.0000 |
| H11 |
2.1744 |
0.0000 |
0.8720 |
|
2.1744 |
0.0000 |
0.8720 |
| H12 |
-2.1744 |
0.0000 |
0.8720 |
|
-2.1744 |
0.0000 |
0.8720 |
| H13 |
2.1744 |
0.0000 |
-0.8720 |
|
2.1744 |
0.0000 |
-0.8720 |
| H14 |
-2.1744 |
0.0000 |
-0.8720 |
|
-2.1744 |
0.0000 |
-0.8720 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
| 2.9890 |
2.4949 |
1.4962 |
2.4949 |
1.4962 |
2.2181 |
3.4802 |
2.2181 |
3.4802 |
1.1058 |
3.7711 |
1.1058 |
3.7711 |
| C2 |
2.9890 |
|
1.4962 |
2.4949 |
1.4962 |
2.4949 |
3.4802 |
2.2181 |
3.4802 |
2.2181 |
3.7711 |
1.1058 |
3.7711 |
1.1058 |
| C3 |
2.4949 |
1.4962 |
|
1.3336 |
2.4928 |
2.8271 |
3.9200 |
3.4868 |
2.0984 |
1.0931 |
3.2228 |
2.1417 |
3.2228 |
2.1417 |
| C4 |
1.4962 |
2.4949 |
1.3336 |
| 2.8271 |
2.4928 |
3.4868 |
3.9200 |
1.0931 |
2.0984 |
2.1417 |
3.2228 |
2.1417 |
3.2228 |
| C5 |
2.4949 |
1.4962 |
2.4928 |
2.8271 |
|
1.3336 |
2.0984 |
1.0931 |
3.9200 |
3.4868 |
3.2228 |
2.1417 |
3.2228 |
2.1417 |
| C6 |
1.4962 |
2.4949 |
2.8271 |
2.4928 |
1.3336 |
|
1.0931 |
2.0984 |
3.4868 |
3.9200 |
2.1417 |
3.2228 |
2.1417 |
3.2228 |
| H7 |
2.2181 |
3.4802 |
3.9200 |
3.4868 |
2.0984 |
1.0931 |
| 2.4061 |
4.3978 |
5.0129 |
2.5572 |
4.1234 |
2.5572 |
4.1234 |
| H8 |
3.4802 |
2.2181 |
3.4868 |
3.9200 |
1.0931 |
2.0984 |
2.4061 |
| 5.0129 |
4.3978 |
4.1234 |
2.5572 |
4.1234 |
2.5572 |
| H9 |
2.2181 |
3.4802 |
2.0984 |
1.0931 |
3.9200 |
3.4868 |
4.3978 |
5.0129 |
| 2.4061 |
2.5572 |
4.1234 |
2.5572 |
4.1234 |
| H10 |
3.4802 |
2.2181 |
1.0931 |
2.0984 |
3.4868 |
3.9200 |
5.0129 |
4.3978 |
2.4061 |
| 4.1234 |
2.5572 |
4.1234 |
2.5572 |
| H11 |
1.1058 |
3.7711 |
3.2228 |
2.1417 |
3.2228 |
2.1417 |
2.5572 |
4.1234 |
2.5572 |
4.1234 |
| 4.3488 |
1.7440 |
4.6855 |
| H12 |
3.7711 |
1.1058 |
2.1417 |
3.2228 |
2.1417 |
3.2228 |
4.1234 |
2.5572 |
4.1234 |
2.5572 |
4.3488 |
| 4.6855 |
1.7440 |
| H13 |
1.1058 |
3.7711 |
3.2228 |
2.1417 |
3.2228 |
2.1417 |
2.5572 |
4.1234 |
2.5572 |
4.1234 |
1.7440 |
4.6855 |
| 4.3488 |
| H14 |
3.7711 |
1.1058 |
2.1417 |
3.2228 |
2.1417 |
3.2228 |
4.1234 |
2.5572 |
4.1234 |
2.5572 |
4.6855 |
1.7440 |
4.3488 |
|
Maximum atom distance is 5.0129Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
123.587 |
|
C1 |
C6 |
C5 |
123.587 |
|
C2 |
C3 |
C4 |
123.587 |
|
C2 |
C5 |
C6 |
123.587 |
|
C3 |
C2 |
C5 |
112.827 |
|
C4 |
C1 |
C6 |
112.827 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H9 |
117.033 |
|
C1 |
C6 |
H7 |
117.033 |
|
C2 |
C3 |
H10 |
117.033 |
|
C2 |
C5 |
H8 |
117.033 |
|
C3 |
C2 |
H12 |
109.887 |
|
C3 |
C2 |
H14 |
109.887 |
|
C3 |
C4 |
H9 |
119.380 |
|
C4 |
C1 |
H11 |
109.887 |
|
C4 |
C1 |
H13 |
109.887 |
|
C4 |
C3 |
H10 |
119.380 |
|
C5 |
C2 |
H12 |
109.887 |
|
C5 |
C2 |
H14 |
109.887 |
|
C5 |
C6 |
H7 |
119.380 |
|
C6 |
C1 |
H11 |
109.887 |
|
C6 |
C1 |
H13 |
109.887 |
|
C6 |
C5 |
H8 |
119.380 |
|
H11 |
C1 |
H13 |
104.110 |
|
H12 |
C2 |
H14 |
104.110 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.