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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
mPW1PW91/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4966 |
0.0000 |
0.0000 |
|
1.4966 |
0.0000 |
0.0000 |
| C2 |
-1.4966 |
0.0000 |
0.0000 |
|
-1.4966 |
0.0000 |
0.0000 |
| C3 |
-0.6672 |
1.2496 |
0.0000 |
|
-0.6672 |
1.2496 |
0.0000 |
| C4 |
0.6672 |
1.2496 |
0.0000 |
|
0.6672 |
1.2496 |
0.0000 |
| C5 |
-0.6672 |
-1.2496 |
0.0000 |
|
-0.6672 |
-1.2496 |
0.0000 |
| C6 |
0.6672 |
-1.2496 |
0.0000 |
|
0.6672 |
-1.2496 |
0.0000 |
| H7 |
1.2017 |
-2.1964 |
0.0000 |
|
1.2017 |
-2.1964 |
0.0000 |
| H8 |
-1.2017 |
-2.1964 |
0.0000 |
|
-1.2017 |
-2.1964 |
0.0000 |
| H9 |
1.2017 |
2.1964 |
0.0000 |
|
1.2017 |
2.1964 |
0.0000 |
| H10 |
-1.2017 |
2.1964 |
0.0000 |
|
-1.2017 |
2.1964 |
0.0000 |
| H11 |
2.1700 |
0.0000 |
0.8699 |
|
2.1700 |
0.0000 |
0.8699 |
| H12 |
-2.1700 |
0.0000 |
0.8699 |
|
-2.1700 |
0.0000 |
0.8699 |
| H13 |
2.1700 |
0.0000 |
-0.8699 |
|
2.1700 |
0.0000 |
-0.8699 |
| H14 |
-2.1700 |
0.0000 |
-0.8699 |
|
-2.1700 |
0.0000 |
-0.8699 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
| 2.9932 |
2.4987 |
1.4998 |
2.4987 |
1.4998 |
2.2161 |
3.4792 |
2.2161 |
3.4792 |
1.1000 |
3.7684 |
1.1000 |
3.7684 |
| C2 |
2.9932 |
|
1.4998 |
2.4987 |
1.4998 |
2.4987 |
3.4792 |
2.2161 |
3.4792 |
2.2161 |
3.7684 |
1.1000 |
3.7684 |
1.1000 |
| C3 |
2.4987 |
1.4998 |
|
1.3343 |
2.4991 |
2.8330 |
3.9201 |
3.4872 |
2.0950 |
1.0873 |
3.2198 |
2.1393 |
3.2198 |
2.1393 |
| C4 |
1.4998 |
2.4987 |
1.3343 |
| 2.8330 |
2.4991 |
3.4872 |
3.9201 |
1.0873 |
2.0950 |
2.1393 |
3.2198 |
2.1393 |
3.2198 |
| C5 |
2.4987 |
1.4998 |
2.4991 |
2.8330 |
|
1.3343 |
2.0950 |
1.0873 |
3.9201 |
3.4872 |
3.2198 |
2.1393 |
3.2198 |
2.1393 |
| C6 |
1.4998 |
2.4987 |
2.8330 |
2.4991 |
1.3343 |
|
1.0873 |
2.0950 |
3.4872 |
3.9201 |
2.1393 |
3.2198 |
2.1393 |
3.2198 |
| H7 |
2.2161 |
3.4792 |
3.9201 |
3.4872 |
2.0950 |
1.0873 |
| 2.4033 |
4.3928 |
5.0073 |
2.5531 |
4.1169 |
2.5531 |
4.1169 |
| H8 |
3.4792 |
2.2161 |
3.4872 |
3.9201 |
1.0873 |
2.0950 |
2.4033 |
| 5.0073 |
4.3928 |
4.1169 |
2.5531 |
4.1169 |
2.5531 |
| H9 |
2.2161 |
3.4792 |
2.0950 |
1.0873 |
3.9201 |
3.4872 |
4.3928 |
5.0073 |
| 2.4033 |
2.5531 |
4.1169 |
2.5531 |
4.1169 |
| H10 |
3.4792 |
2.2161 |
1.0873 |
2.0950 |
3.4872 |
3.9201 |
5.0073 |
4.3928 |
2.4033 |
| 4.1169 |
2.5531 |
4.1169 |
2.5531 |
| H11 |
1.1000 |
3.7684 |
3.2198 |
2.1393 |
3.2198 |
2.1393 |
2.5531 |
4.1169 |
2.5531 |
4.1169 |
| 4.3400 |
1.7398 |
4.6757 |
| H12 |
3.7684 |
1.1000 |
2.1393 |
3.2198 |
2.1393 |
3.2198 |
4.1169 |
2.5531 |
4.1169 |
2.5531 |
4.3400 |
| 4.6757 |
1.7398 |
| H13 |
1.1000 |
3.7684 |
3.2198 |
2.1393 |
3.2198 |
2.1393 |
2.5531 |
4.1169 |
2.5531 |
4.1169 |
1.7398 |
4.6757 |
| 4.3400 |
| H14 |
3.7684 |
1.1000 |
2.1393 |
3.2198 |
2.1393 |
3.2198 |
4.1169 |
2.5531 |
4.1169 |
2.5531 |
4.6757 |
1.7398 |
4.3400 |
|
Maximum atom distance is 5.0073Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
123.576 |
|
C1 |
C6 |
C5 |
123.576 |
|
C2 |
C3 |
C4 |
123.576 |
|
C2 |
C5 |
C6 |
123.576 |
|
C3 |
C2 |
C5 |
112.847 |
|
C4 |
C1 |
C6 |
112.847 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H9 |
116.979 |
|
C1 |
C6 |
H7 |
116.979 |
|
C2 |
C3 |
H10 |
116.979 |
|
C2 |
C5 |
H8 |
116.979 |
|
C3 |
C2 |
H12 |
109.787 |
|
C3 |
C2 |
H14 |
109.787 |
|
C3 |
C4 |
H9 |
119.445 |
|
C4 |
C1 |
H11 |
109.787 |
|
C4 |
C1 |
H13 |
109.787 |
|
C4 |
C3 |
H10 |
119.445 |
|
C5 |
C2 |
H12 |
109.787 |
|
C5 |
C2 |
H14 |
109.787 |
|
C5 |
C6 |
H7 |
119.445 |
|
C6 |
C1 |
H11 |
109.787 |
|
C6 |
C1 |
H13 |
109.787 |
|
C6 |
C5 |
H8 |
119.445 |
|
H11 |
C1 |
H13 |
104.515 |
|
H12 |
C2 |
H14 |
104.515 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.