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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
BLYP/3-21G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5161 |
0.0000 |
0.0000 |
|
1.5161 |
0.0000 |
0.0000 |
| C2 |
-1.5161 |
0.0000 |
0.0000 |
|
-1.5161 |
0.0000 |
0.0000 |
| C3 |
-0.6716 |
1.2696 |
0.0000 |
|
-0.6716 |
1.2696 |
0.0000 |
| C4 |
0.6716 |
1.2696 |
0.0000 |
|
0.6716 |
1.2696 |
0.0000 |
| C5 |
-0.6716 |
-1.2696 |
0.0000 |
|
-0.6716 |
-1.2696 |
0.0000 |
| C6 |
0.6716 |
-1.2696 |
0.0000 |
|
0.6716 |
-1.2696 |
0.0000 |
| H7 |
1.2197 |
-2.2172 |
0.0000 |
|
1.2197 |
-2.2172 |
0.0000 |
| H8 |
-1.2197 |
-2.2172 |
0.0000 |
|
-1.2197 |
-2.2172 |
0.0000 |
| H9 |
1.2197 |
2.2172 |
0.0000 |
|
1.2197 |
2.2172 |
0.0000 |
| H10 |
-1.2197 |
2.2172 |
0.0000 |
|
-1.2197 |
2.2172 |
0.0000 |
| H11 |
2.1880 |
0.0000 |
0.8840 |
|
2.1880 |
0.0000 |
0.8840 |
| H12 |
-2.1880 |
0.0000 |
0.8840 |
|
-2.1880 |
0.0000 |
0.8840 |
| H13 |
2.1880 |
0.0000 |
-0.8840 |
|
2.1880 |
0.0000 |
-0.8840 |
| H14 |
-2.1880 |
0.0000 |
-0.8840 |
|
-2.1880 |
0.0000 |
-0.8840 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
| 3.0322 |
2.5294 |
1.5248 |
2.5294 |
1.5248 |
2.2369 |
3.5214 |
2.2369 |
3.5214 |
1.1103 |
3.8081 |
1.1103 |
3.8081 |
| C2 |
3.0322 |
|
1.5248 |
2.5294 |
1.5248 |
2.5294 |
3.5214 |
2.2369 |
3.5214 |
2.2369 |
3.8081 |
1.1103 |
3.8081 |
1.1103 |
| C3 |
2.5294 |
1.5248 |
|
1.3431 |
2.5392 |
2.8725 |
3.9666 |
3.5296 |
2.1154 |
1.0947 |
3.2512 |
2.1663 |
3.2512 |
2.1663 |
| C4 |
1.5248 |
2.5294 |
1.3431 |
| 2.8725 |
2.5392 |
3.5296 |
3.9666 |
1.0947 |
2.1154 |
2.1663 |
3.2512 |
2.1663 |
3.2512 |
| C5 |
2.5294 |
1.5248 |
2.5392 |
2.8725 |
|
1.3431 |
2.1154 |
1.0947 |
3.9666 |
3.5296 |
3.2512 |
2.1663 |
3.2512 |
2.1663 |
| C6 |
1.5248 |
2.5294 |
2.8725 |
2.5392 |
1.3431 |
|
1.0947 |
2.1154 |
3.5296 |
3.9666 |
2.1663 |
3.2512 |
2.1663 |
3.2512 |
| H7 |
2.2369 |
3.5214 |
3.9666 |
3.5296 |
2.1154 |
1.0947 |
| 2.4393 |
4.4344 |
5.0610 |
2.5758 |
4.1605 |
2.5758 |
4.1605 |
| H8 |
3.5214 |
2.2369 |
3.5296 |
3.9666 |
1.0947 |
2.1154 |
2.4393 |
| 5.0610 |
4.4344 |
4.1605 |
2.5758 |
4.1605 |
2.5758 |
| H9 |
2.2369 |
3.5214 |
2.1154 |
1.0947 |
3.9666 |
3.5296 |
4.4344 |
5.0610 |
| 2.4393 |
2.5758 |
4.1605 |
2.5758 |
4.1605 |
| H10 |
3.5214 |
2.2369 |
1.0947 |
2.1154 |
3.5296 |
3.9666 |
5.0610 |
4.4344 |
2.4393 |
| 4.1605 |
2.5758 |
4.1605 |
2.5758 |
| H11 |
1.1103 |
3.8081 |
3.2512 |
2.1663 |
3.2512 |
2.1663 |
2.5758 |
4.1605 |
2.5758 |
4.1605 |
| 4.3760 |
1.7679 |
4.7196 |
| H12 |
3.8081 |
1.1103 |
2.1663 |
3.2512 |
2.1663 |
3.2512 |
4.1605 |
2.5758 |
4.1605 |
2.5758 |
4.3760 |
| 4.7196 |
1.7679 |
| H13 |
1.1103 |
3.8081 |
3.2512 |
2.1663 |
3.2512 |
2.1663 |
2.5758 |
4.1605 |
2.5758 |
4.1605 |
1.7679 |
4.7196 |
| 4.3760 |
| H14 |
3.8081 |
1.1103 |
2.1663 |
3.2512 |
2.1663 |
3.2512 |
4.1605 |
2.5758 |
4.1605 |
2.5758 |
4.7196 |
1.7679 |
4.3760 |
|
Maximum atom distance is 5.0610Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
123.632 |
|
C1 |
C6 |
C5 |
123.632 |
|
C2 |
C3 |
C4 |
123.632 |
|
C2 |
C5 |
C6 |
123.632 |
|
C3 |
C2 |
C5 |
112.736 |
|
C4 |
C1 |
C6 |
112.736 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H9 |
116.322 |
|
C1 |
C6 |
H7 |
116.322 |
|
C2 |
C3 |
H10 |
116.322 |
|
C2 |
C5 |
H8 |
116.322 |
|
C3 |
C2 |
H12 |
109.582 |
|
C3 |
C2 |
H14 |
109.582 |
|
C3 |
C4 |
H9 |
120.046 |
|
C4 |
C1 |
H11 |
109.582 |
|
C4 |
C1 |
H13 |
109.582 |
|
C4 |
C3 |
H10 |
120.046 |
|
C5 |
C2 |
H12 |
109.582 |
|
C5 |
C2 |
H14 |
109.582 |
|
C5 |
C6 |
H7 |
120.046 |
|
C6 |
C1 |
H11 |
109.582 |
|
C6 |
C1 |
H13 |
109.582 |
|
C6 |
C5 |
H8 |
120.046 |
|
H11 |
C1 |
H13 |
105.525 |
|
H12 |
C2 |
H14 |
105.525 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.