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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 (Bicyclo[2.2.0]hex-1(4)-ene)
1Ag D2H
1910171554
InChI=1S/C6H8/c1-2-6-4-3-5(1)6/h1-4H2 INChIKey=XIEBQIWVIRKPGE-UHFFFAOYSA-N
CISD/3-21G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6605 |
0.0000 |
|
0.0000 |
0.6605 |
0.0000 |
| C2 |
0.0000 |
-0.6605 |
0.0000 |
|
0.0000 |
-0.6605 |
0.0000 |
| C3 |
1.5529 |
-0.8211 |
0.0000 |
|
1.5529 |
-0.8211 |
0.0000 |
| C4 |
1.5529 |
0.8211 |
0.0000 |
|
1.5529 |
0.8211 |
0.0000 |
| C5 |
-1.5529 |
0.8211 |
0.0000 |
|
-1.5529 |
0.8211 |
0.0000 |
| C6 |
-1.5529 |
-0.8211 |
0.0000 |
|
-1.5529 |
-0.8211 |
0.0000 |
| H7 |
-1.9885 |
-1.2588 |
0.8967 |
|
-1.9885 |
-1.2588 |
0.8967 |
| H8 |
-1.9885 |
-1.2588 |
-0.8967 |
|
-1.9885 |
-1.2588 |
-0.8967 |
| H9 |
-1.9885 |
1.2588 |
0.8967 |
|
-1.9885 |
1.2588 |
0.8967 |
| H10 |
-1.9885 |
1.2588 |
-0.8967 |
|
-1.9885 |
1.2588 |
-0.8967 |
| H11 |
1.9885 |
-1.2588 |
0.8967 |
|
1.9885 |
-1.2588 |
0.8967 |
| H12 |
1.9885 |
-1.2588 |
-0.8967 |
|
1.9885 |
-1.2588 |
-0.8967 |
| H13 |
1.9885 |
1.2588 |
0.8967 |
|
1.9885 |
1.2588 |
0.8967 |
| H14 |
1.9885 |
1.2588 |
-0.8967 |
|
1.9885 |
1.2588 |
-0.8967 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3209 |
2.1463 |
1.5612 |
1.5612 |
2.1463 |
2.9055 |
2.9055 |
2.2619 |
2.2619 |
2.9055 |
2.9055 |
2.2619 |
2.2619 |
| C2 |
1.3209 |
|
1.5612 |
2.1463 |
2.1463 |
1.5612 |
2.2619 |
2.2619 |
2.9055 |
2.9055 |
2.2619 |
2.2619 |
2.9055 |
2.9055 |
| C3 |
2.1463 |
1.5612 |
| 1.6423 |
3.5133 |
3.1058 |
3.6793 |
3.6793 |
4.2038 |
4.2038 |
1.0887 |
1.0887 |
2.3065 |
2.3065 |
| C4 |
1.5612 |
2.1463 |
1.6423 |
| 3.1058 |
3.5133 |
4.2038 |
4.2038 |
3.6793 |
3.6793 |
2.3065 |
2.3065 |
1.0887 |
1.0887 |
| C5 |
1.5612 |
2.1463 |
3.5133 |
3.1058 |
| 1.6423 |
2.3065 |
2.3065 |
1.0887 |
1.0887 |
4.2038 |
4.2038 |
3.6793 |
3.6793 |
| C6 |
2.1463 |
1.5612 |
3.1058 |
3.5133 |
1.6423 |
|
1.0887 |
1.0887 |
2.3065 |
2.3065 |
3.6793 |
3.6793 |
4.2038 |
4.2038 |
| H7 |
2.9055 |
2.2619 |
3.6793 |
4.2038 |
2.3065 |
1.0887 |
| 1.7933 |
2.5176 |
3.0910 |
3.9770 |
4.3626 |
4.7069 |
5.0370 |
| H8 |
2.9055 |
2.2619 |
3.6793 |
4.2038 |
2.3065 |
1.0887 |
1.7933 |
| 3.0910 |
2.5176 |
4.3626 |
3.9770 |
5.0370 |
4.7069 |
| H9 |
2.2619 |
2.9055 |
4.2038 |
3.6793 |
1.0887 |
2.3065 |
2.5176 |
3.0910 |
| 1.7933 |
4.7069 |
5.0370 |
3.9770 |
4.3626 |
| H10 |
2.2619 |
2.9055 |
4.2038 |
3.6793 |
1.0887 |
2.3065 |
3.0910 |
2.5176 |
1.7933 |
| 5.0370 |
4.7069 |
4.3626 |
3.9770 |
| H11 |
2.9055 |
2.2619 |
1.0887 |
2.3065 |
4.2038 |
3.6793 |
3.9770 |
4.3626 |
4.7069 |
5.0370 |
| 1.7933 |
2.5176 |
3.0910 |
| H12 |
2.9055 |
2.2619 |
1.0887 |
2.3065 |
4.2038 |
3.6793 |
4.3626 |
3.9770 |
5.0370 |
4.7069 |
1.7933 |
| 3.0910 |
2.5176 |
| H13 |
2.2619 |
2.9055 |
2.3065 |
1.0887 |
3.6793 |
4.2038 |
4.7069 |
5.0370 |
3.9770 |
4.3626 |
2.5176 |
3.0910 |
| 1.7933 |
| H14 |
2.2619 |
2.9055 |
2.3065 |
1.0887 |
3.6793 |
4.2038 |
5.0370 |
4.7069 |
4.3626 |
3.9770 |
3.0910 |
2.5176 |
1.7933 |
|
Maximum atom distance is 5.0370Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.907 |
|
C1 |
C2 |
C6 |
95.907 |
|
C1 |
C4 |
C3 |
84.093 |
|
C1 |
C5 |
C6 |
84.093 |
|
C2 |
C1 |
C4 |
95.907 |
|
C2 |
C1 |
C5 |
95.907 |
|
C2 |
C3 |
C4 |
84.093 |
|
C2 |
C6 |
C5 |
84.093 |
|
C3 |
C2 |
C6 |
168.186 |
|
C4 |
C1 |
C5 |
168.186 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H13 |
116.061 |
|
C1 |
C4 |
H14 |
116.061 |
|
C1 |
C5 |
H9 |
116.061 |
|
C1 |
C5 |
H10 |
116.061 |
|
C2 |
C3 |
H11 |
116.061 |
|
C2 |
C3 |
H12 |
116.061 |
|
C2 |
C6 |
H7 |
116.061 |
|
C2 |
C6 |
H8 |
116.061 |
|
C3 |
C4 |
H13 |
113.705 |
|
C3 |
C4 |
H14 |
113.705 |
|
C4 |
C3 |
H11 |
113.705 |
|
C4 |
C3 |
H12 |
113.705 |
|
C5 |
C6 |
H7 |
113.705 |
|
C5 |
C6 |
H8 |
113.705 |
|
C6 |
C5 |
H9 |
113.705 |
|
C6 |
C5 |
H10 |
113.705 |
|
H7 |
C6 |
H8 |
110.894 |
|
H9 |
C5 |
H10 |
110.894 |
|
H11 |
C3 |
H12 |
110.894 |
|
H13 |
C4 |
H14 |
110.894 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.