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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
HSEh1PBE/3-21G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5031 |
0.0000 |
0.0000 |
|
1.5031 |
0.0000 |
0.0000 |
| C2 |
-1.5031 |
0.0000 |
0.0000 |
|
-1.5031 |
0.0000 |
0.0000 |
| C3 |
-0.6661 |
1.2533 |
0.0000 |
|
-0.6661 |
1.2533 |
0.0000 |
| C4 |
0.6661 |
1.2533 |
0.0000 |
|
0.6661 |
1.2533 |
0.0000 |
| C5 |
-0.6661 |
-1.2533 |
0.0000 |
|
-0.6661 |
-1.2533 |
0.0000 |
| C6 |
0.6661 |
-1.2533 |
0.0000 |
|
0.6661 |
-1.2533 |
0.0000 |
| H7 |
1.2093 |
-2.1959 |
0.0000 |
|
1.2093 |
-2.1959 |
0.0000 |
| H8 |
-1.2093 |
-2.1959 |
0.0000 |
|
-1.2093 |
-2.1959 |
0.0000 |
| H9 |
1.2093 |
2.1959 |
0.0000 |
|
1.2093 |
2.1959 |
0.0000 |
| H10 |
-1.2093 |
2.1959 |
0.0000 |
|
-1.2093 |
2.1959 |
0.0000 |
| H11 |
2.1680 |
0.0000 |
0.8794 |
|
2.1680 |
0.0000 |
0.8794 |
| H12 |
-2.1680 |
0.0000 |
0.8794 |
|
-2.1680 |
0.0000 |
0.8794 |
| H13 |
2.1680 |
0.0000 |
-0.8794 |
|
2.1680 |
0.0000 |
-0.8794 |
| H14 |
-2.1680 |
0.0000 |
-0.8794 |
|
-2.1680 |
0.0000 |
-0.8794 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
| 3.0062 |
2.5052 |
1.5071 |
2.5052 |
1.5071 |
2.2155 |
3.4898 |
2.2155 |
3.4898 |
1.1025 |
3.7750 |
1.1025 |
3.7750 |
| C2 |
3.0062 |
|
1.5071 |
2.5052 |
1.5071 |
2.5052 |
3.4898 |
2.2155 |
3.4898 |
2.2155 |
3.7750 |
1.1025 |
3.7750 |
1.1025 |
| C3 |
2.5052 |
1.5071 |
|
1.3322 |
2.5065 |
2.8386 |
3.9261 |
3.4917 |
2.0990 |
1.0879 |
3.2212 |
2.1447 |
3.2212 |
2.1447 |
| C4 |
1.5071 |
2.5052 |
1.3322 |
| 2.8386 |
2.5065 |
3.4917 |
3.9261 |
1.0879 |
2.0990 |
2.1447 |
3.2212 |
2.1447 |
3.2212 |
| C5 |
2.5052 |
1.5071 |
2.5065 |
2.8386 |
|
1.3322 |
2.0990 |
1.0879 |
3.9261 |
3.4917 |
3.2212 |
2.1447 |
3.2212 |
2.1447 |
| C6 |
1.5071 |
2.5052 |
2.8386 |
2.5065 |
1.3322 |
|
1.0879 |
2.0990 |
3.4917 |
3.9261 |
2.1447 |
3.2212 |
2.1447 |
3.2212 |
| H7 |
2.2155 |
3.4898 |
3.9261 |
3.4917 |
2.0990 |
1.0879 |
| 2.4186 |
4.3918 |
5.0137 |
2.5524 |
4.1233 |
2.5524 |
4.1233 |
| H8 |
3.4898 |
2.2155 |
3.4917 |
3.9261 |
1.0879 |
2.0990 |
2.4186 |
| 5.0137 |
4.3918 |
4.1233 |
2.5524 |
4.1233 |
2.5524 |
| H9 |
2.2155 |
3.4898 |
2.0990 |
1.0879 |
3.9261 |
3.4917 |
4.3918 |
5.0137 |
| 2.4186 |
2.5524 |
4.1233 |
2.5524 |
4.1233 |
| H10 |
3.4898 |
2.2155 |
1.0879 |
2.0990 |
3.4917 |
3.9261 |
5.0137 |
4.3918 |
2.4186 |
| 4.1233 |
2.5524 |
4.1233 |
2.5524 |
| H11 |
1.1025 |
3.7750 |
3.2212 |
2.1447 |
3.2212 |
2.1447 |
2.5524 |
4.1233 |
2.5524 |
4.1233 |
| 4.3360 |
1.7588 |
4.6792 |
| H12 |
3.7750 |
1.1025 |
2.1447 |
3.2212 |
2.1447 |
3.2212 |
4.1233 |
2.5524 |
4.1233 |
2.5524 |
4.3360 |
| 4.6792 |
1.7588 |
| H13 |
1.1025 |
3.7750 |
3.2212 |
2.1447 |
3.2212 |
2.1447 |
2.5524 |
4.1233 |
2.5524 |
4.1233 |
1.7588 |
4.6792 |
| 4.3360 |
| H14 |
3.7750 |
1.1025 |
2.1447 |
3.2212 |
2.1447 |
3.2212 |
4.1233 |
2.5524 |
4.1233 |
2.5524 |
4.6792 |
1.7588 |
4.3360 |
|
Maximum atom distance is 5.0137Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
123.736 |
|
C1 |
C6 |
C5 |
123.736 |
|
C2 |
C3 |
C4 |
123.736 |
|
C2 |
C5 |
C6 |
123.736 |
|
C3 |
C2 |
C5 |
112.527 |
|
C4 |
C1 |
C6 |
112.527 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H9 |
116.312 |
|
C1 |
C6 |
H7 |
116.312 |
|
C2 |
C3 |
H10 |
116.312 |
|
C2 |
C5 |
H8 |
116.312 |
|
C3 |
C2 |
H12 |
109.569 |
|
C3 |
C2 |
H14 |
109.569 |
|
C3 |
C4 |
H9 |
119.951 |
|
C4 |
C1 |
H11 |
109.569 |
|
C4 |
C1 |
H13 |
109.569 |
|
C4 |
C3 |
H10 |
119.951 |
|
C5 |
C2 |
H12 |
109.569 |
|
C5 |
C2 |
H14 |
109.569 |
|
C5 |
C6 |
H7 |
119.951 |
|
C6 |
C1 |
H11 |
109.569 |
|
C6 |
C1 |
H13 |
109.569 |
|
C6 |
C5 |
H8 |
119.951 |
|
H11 |
C1 |
H13 |
105.814 |
|
H12 |
C2 |
H14 |
105.814 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.