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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
B3LYPultrafine/6-31+G**
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5020 |
0.0000 |
0.0000 |
|
1.5020 |
0.0000 |
0.0000 |
| C2 |
-1.5020 |
0.0000 |
0.0000 |
|
-1.5020 |
0.0000 |
0.0000 |
| C3 |
-0.6688 |
1.2561 |
0.0000 |
|
-0.6688 |
1.2561 |
0.0000 |
| C4 |
0.6688 |
1.2561 |
0.0000 |
|
0.6688 |
1.2561 |
0.0000 |
| C5 |
-0.6688 |
-1.2561 |
0.0000 |
|
-0.6688 |
-1.2561 |
0.0000 |
| C6 |
0.6688 |
-1.2561 |
0.0000 |
|
0.6688 |
-1.2561 |
0.0000 |
| H7 |
1.2058 |
-2.2031 |
0.0000 |
|
1.2058 |
-2.2031 |
0.0000 |
| H8 |
-1.2058 |
-2.2031 |
0.0000 |
|
-1.2058 |
-2.2031 |
0.0000 |
| H9 |
1.2058 |
2.2031 |
0.0000 |
|
1.2058 |
2.2031 |
0.0000 |
| H10 |
-1.2058 |
2.2031 |
0.0000 |
|
-1.2058 |
2.2031 |
0.0000 |
| H11 |
2.1769 |
0.0000 |
0.8712 |
|
2.1769 |
0.0000 |
0.8712 |
| H12 |
-2.1769 |
0.0000 |
0.8712 |
|
-2.1769 |
0.0000 |
0.8712 |
| H13 |
2.1769 |
0.0000 |
-0.8712 |
|
2.1769 |
0.0000 |
-0.8712 |
| H14 |
-2.1769 |
0.0000 |
-0.8712 |
|
-2.1769 |
0.0000 |
-0.8712 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
| 3.0041 |
2.5081 |
1.5074 |
2.5081 |
1.5074 |
2.2229 |
3.4909 |
2.2229 |
3.4909 |
1.1020 |
3.7807 |
1.1020 |
3.7807 |
| C2 |
3.0041 |
|
1.5074 |
2.5081 |
1.5074 |
2.5081 |
3.4909 |
2.2229 |
3.4909 |
2.2229 |
3.7807 |
1.1020 |
3.7807 |
1.1020 |
| C3 |
2.5081 |
1.5074 |
|
1.3376 |
2.5123 |
2.8461 |
3.9345 |
3.5007 |
2.1002 |
1.0887 |
3.2303 |
2.1474 |
3.2303 |
2.1474 |
| C4 |
1.5074 |
2.5081 |
1.3376 |
| 2.8461 |
2.5123 |
3.5007 |
3.9345 |
1.0887 |
2.1002 |
2.1474 |
3.2303 |
2.1474 |
3.2303 |
| C5 |
2.5081 |
1.5074 |
2.5123 |
2.8461 |
|
1.3376 |
2.1002 |
1.0887 |
3.9345 |
3.5007 |
3.2303 |
2.1474 |
3.2303 |
2.1474 |
| C6 |
1.5074 |
2.5081 |
2.8461 |
2.5123 |
1.3376 |
|
1.0887 |
2.1002 |
3.5007 |
3.9345 |
2.1474 |
3.2303 |
2.1474 |
3.2303 |
| H7 |
2.2229 |
3.4909 |
3.9345 |
3.5007 |
2.1002 |
1.0887 |
| 2.4116 |
4.4062 |
5.0230 |
2.5604 |
4.1298 |
2.5604 |
4.1298 |
| H8 |
3.4909 |
2.2229 |
3.5007 |
3.9345 |
1.0887 |
2.1002 |
2.4116 |
| 5.0230 |
4.4062 |
4.1298 |
2.5604 |
4.1298 |
2.5604 |
| H9 |
2.2229 |
3.4909 |
2.1002 |
1.0887 |
3.9345 |
3.5007 |
4.4062 |
5.0230 |
| 2.4116 |
2.5604 |
4.1298 |
2.5604 |
4.1298 |
| H10 |
3.4909 |
2.2229 |
1.0887 |
2.1002 |
3.5007 |
3.9345 |
5.0230 |
4.4062 |
2.4116 |
| 4.1298 |
2.5604 |
4.1298 |
2.5604 |
| H11 |
1.1020 |
3.7807 |
3.2303 |
2.1474 |
3.2303 |
2.1474 |
2.5604 |
4.1298 |
2.5604 |
4.1298 |
| 4.3539 |
1.7423 |
4.6896 |
| H12 |
3.7807 |
1.1020 |
2.1474 |
3.2303 |
2.1474 |
3.2303 |
4.1298 |
2.5604 |
4.1298 |
2.5604 |
4.3539 |
| 4.6896 |
1.7423 |
| H13 |
1.1020 |
3.7807 |
3.2303 |
2.1474 |
3.2303 |
2.1474 |
2.5604 |
4.1298 |
2.5604 |
4.1298 |
1.7423 |
4.6896 |
| 4.3539 |
| H14 |
3.7807 |
1.1020 |
2.1474 |
3.2303 |
2.1474 |
3.2303 |
4.1298 |
2.5604 |
4.1298 |
2.5604 |
4.6896 |
1.7423 |
4.3539 |
|
Maximum atom distance is 5.0230Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
123.558 |
|
C1 |
C6 |
C5 |
123.558 |
|
C2 |
C3 |
C4 |
123.558 |
|
C2 |
C5 |
C6 |
123.558 |
|
C3 |
C2 |
C5 |
112.884 |
|
C4 |
C1 |
C6 |
112.884 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H9 |
116.886 |
|
C1 |
C6 |
H7 |
116.886 |
|
C2 |
C3 |
H10 |
116.886 |
|
C2 |
C5 |
H8 |
116.886 |
|
C3 |
C2 |
H12 |
109.788 |
|
C3 |
C2 |
H14 |
109.788 |
|
C3 |
C4 |
H9 |
119.556 |
|
C4 |
C1 |
H11 |
109.788 |
|
C4 |
C1 |
H13 |
109.788 |
|
C4 |
C3 |
H10 |
119.556 |
|
C5 |
C2 |
H12 |
109.788 |
|
C5 |
C2 |
H14 |
109.788 |
|
C5 |
C6 |
H7 |
119.556 |
|
C6 |
C1 |
H11 |
109.788 |
|
C6 |
C1 |
H13 |
109.788 |
|
C6 |
C5 |
H8 |
119.556 |
|
H11 |
C1 |
H13 |
104.468 |
|
H12 |
C2 |
H14 |
104.468 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.