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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H10 (cyclohexene)
1A C2
1910171554
InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 INChIKey=HGCIXCUEYOPUTN-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0056 |
-0.6707 |
1.3033 |
|
-0.6682 |
1.3033 |
-0.0580 |
| C2 |
0.0056 |
0.6707 |
1.3033 |
|
0.6682 |
1.3033 |
0.0580 |
| C3 |
0.0000 |
1.5021 |
0.0420 |
|
1.4975 |
0.0420 |
0.1174 |
| C4 |
0.0000 |
-1.5021 |
0.0420 |
|
-1.4975 |
0.0420 |
-0.1174 |
| C5 |
-0.3799 |
0.6648 |
-1.1847 |
|
0.6924 |
-1.1847 |
-0.3268 |
| C6 |
0.3799 |
-0.6648 |
-1.1847 |
|
-0.6924 |
-1.1847 |
0.3268 |
| H7 |
-0.0236 |
-1.2072 |
2.2538 |
|
-1.2016 |
2.2538 |
-0.1179 |
| H8 |
0.0236 |
1.2072 |
2.2538 |
|
1.2016 |
2.2538 |
0.1179 |
| H9 |
0.9949 |
1.9540 |
-0.1052 |
|
1.8702 |
-0.1052 |
1.1446 |
| H10 |
-0.9949 |
-1.9540 |
-0.1052 |
|
-1.8702 |
-0.1052 |
-1.1446 |
| H11 |
-0.6973 |
2.3453 |
0.1571 |
|
2.3926 |
0.1571 |
-0.5119 |
| H12 |
0.6973 |
-2.3453 |
0.1571 |
|
-2.3926 |
0.1571 |
0.5119 |
| H13 |
-1.4612 |
0.4601 |
-1.1634 |
|
0.5729 |
-1.1634 |
-1.4208 |
| H14 |
1.4612 |
-0.4601 |
-1.1634 |
|
-0.5729 |
-1.1634 |
1.4208 |
| H15 |
-0.1803 |
1.2285 |
-2.1066 |
|
1.2388 |
-2.1066 |
-0.0838 |
| H16 |
0.1803 |
-1.2285 |
-2.1066 |
|
-1.2388 |
-2.1066 |
0.0838 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3415 |
2.5124 |
1.5107 |
2.8485 |
2.5177 |
1.0915 |
2.1049 |
3.1423 |
2.1470 |
3.2998 |
2.1476 |
3.0793 |
2.8776 |
3.9070 |
3.4602 |
| C2 |
1.3415 |
|
1.5107 |
2.5124 |
2.5177 |
2.8485 |
2.1049 |
1.0915 |
2.1470 |
3.1423 |
2.1476 |
3.2998 |
2.8776 |
3.0793 |
3.4602 |
3.9070 |
| C3 |
2.5124 |
1.5107 |
| 3.0042 |
1.5330 |
2.5188 |
3.4975 |
2.2314 |
1.1026 |
3.5994 |
1.1002 |
3.9118 |
2.1619 |
2.7274 |
2.1734 |
3.4793 |
| C4 |
1.5107 |
2.5124 |
3.0042 |
| 2.5188 |
1.5330 |
2.2314 |
3.4975 |
3.5994 |
1.1026 |
3.9118 |
1.1002 |
2.7274 |
2.1619 |
3.4793 |
2.1734 |
| C5 |
2.8485 |
2.5177 |
1.5330 |
2.5188 |
|
1.5313 |
3.9311 |
3.5043 |
2.1719 |
2.8985 |
2.1738 |
3.4672 |
1.1007 |
2.1576 |
1.0989 |
2.1790 |
| C6 |
2.5177 |
2.8485 |
2.5188 |
1.5330 |
1.5313 |
| 3.5043 |
3.9311 |
2.8985 |
2.1719 |
3.4672 |
2.1738 |
2.1576 |
1.1007 |
2.1790 |
1.0989 |
| H7 |
1.0915 |
2.1049 |
3.4975 |
2.2314 |
3.9311 |
3.5043 |
| 2.4148 |
4.0737 |
2.6582 |
4.1797 |
2.4922 |
4.0649 |
3.8000 |
4.9970 |
4.3652 |
| H8 |
2.1049 |
1.0915 |
2.2314 |
3.4975 |
3.5043 |
3.9311 |
2.4148 |
| 2.6582 |
4.0737 |
2.4922 |
4.1797 |
3.8000 |
4.0649 |
4.3652 |
4.9970 |
| H9 |
3.1423 |
2.1470 |
1.1026 |
3.5994 |
2.1719 |
2.8985 |
4.0737 |
2.6582 |
| 4.3853 |
1.7566 |
4.3175 |
3.0633 |
2.6767 |
2.4316 |
3.8467 |
| H10 |
2.1470 |
3.1423 |
3.5994 |
1.1026 |
2.8985 |
2.1719 |
2.6582 |
4.0737 |
4.3853 |
| 4.3175 |
1.7566 |
2.6767 |
3.0633 |
3.8467 |
2.4316 |
| H11 |
3.2998 |
2.1476 |
1.1002 |
3.9118 |
2.1738 |
3.4672 |
4.1797 |
2.4922 |
1.7566 |
4.3175 |
| 4.8935 |
2.4252 |
3.7780 |
2.5766 |
4.3205 |
| H12 |
2.1476 |
3.2998 |
3.9118 |
1.1002 |
3.4672 |
2.1738 |
2.4922 |
4.1797 |
4.3175 |
1.7566 |
4.8935 |
| 3.7780 |
2.4252 |
4.3205 |
2.5766 |
| H13 |
3.0793 |
2.8776 |
2.1619 |
2.7274 |
1.1007 |
2.1576 |
4.0649 |
3.8000 |
3.0633 |
2.6767 |
2.4252 |
3.7780 |
| 3.0638 |
1.7665 |
2.5368 |
| H14 |
2.8776 |
3.0793 |
2.7274 |
2.1619 |
2.1576 |
1.1007 |
3.8000 |
4.0649 |
2.6767 |
3.0633 |
3.7780 |
2.4252 |
3.0638 |
| 2.5368 |
1.7665 |
| H15 |
3.9070 |
3.4602 |
2.1734 |
3.4793 |
1.0989 |
2.1790 |
4.9970 |
4.3652 |
2.4316 |
3.8467 |
2.5766 |
4.3205 |
1.7665 |
2.5368 |
| 2.4833 |
| H16 |
3.4602 |
3.9070 |
3.4793 |
2.1734 |
2.1790 |
1.0989 |
4.3652 |
4.9970 |
3.8467 |
2.4316 |
4.3205 |
2.5766 |
2.5368 |
1.7665 |
2.4833 |
|
Maximum atom distance is 4.9970Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.387 |
|
C1 |
C4 |
C6 |
111.616 |
|
C2 |
C1 |
C4 |
123.387 |
|
C2 |
C3 |
C5 |
111.616 |
|
C3 |
C5 |
C6 |
110.565 |
|
C4 |
C6 |
C5 |
110.565 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.445 |
|
C1 |
C4 |
H10 |
109.492 |
|
C1 |
C4 |
H12 |
109.680 |
|
C2 |
C1 |
H7 |
119.445 |
|
C2 |
C3 |
H9 |
109.492 |
|
C2 |
C3 |
H11 |
109.680 |
|
C3 |
C2 |
H8 |
117.167 |
|
C3 |
C5 |
H13 |
109.243 |
|
C3 |
C5 |
H15 |
110.248 |
|
C4 |
C1 |
H7 |
117.167 |
|
C4 |
C6 |
H14 |
109.243 |
|
C4 |
C6 |
H16 |
110.248 |
|
C5 |
C3 |
H9 |
109.912 |
|
C5 |
C3 |
H11 |
110.198 |
|
C5 |
C6 |
H14 |
109.025 |
|
C5 |
C6 |
H16 |
110.811 |
|
C6 |
C4 |
H10 |
109.912 |
|
C6 |
C4 |
H12 |
110.198 |
|
C6 |
C5 |
H13 |
109.025 |
|
C6 |
C5 |
H15 |
110.811 |
|
H9 |
C3 |
H11 |
105.773 |
|
H10 |
C4 |
H12 |
105.773 |
|
H13 |
C5 |
H15 |
106.856 |
|
H14 |
C6 |
H16 |
106.856 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.