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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
HF/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0057 |
-0.6629 |
1.3034 |
|
1.2987 |
-0.1112 |
-0.6629 |
| C2 |
0.0057 |
0.6629 |
1.3034 |
|
1.2996 |
-0.0999 |
0.6629 |
| C3 |
0.0000 |
1.4994 |
0.0477 |
|
0.0475 |
-0.0039 |
1.4994 |
| C4 |
0.0000 |
-1.4994 |
0.0477 |
|
0.0475 |
-0.0039 |
-1.4994 |
| C5 |
-0.3716 |
0.6705 |
-1.1893 |
|
-1.2155 |
-0.2740 |
0.6705 |
| C6 |
0.3716 |
-0.6705 |
-1.1893 |
|
-1.1553 |
0.4666 |
-0.6705 |
| H7 |
-0.0188 |
-1.1938 |
2.2393 |
|
2.2304 |
-0.2000 |
-1.1938 |
| H8 |
0.0188 |
1.1938 |
2.2393 |
|
2.2334 |
-0.1626 |
1.1938 |
| H9 |
0.9807 |
1.9522 |
-0.0912 |
|
-0.0115 |
0.9848 |
1.9522 |
| H10 |
-0.9807 |
-1.9522 |
-0.0912 |
|
-0.1703 |
-0.9701 |
-1.9522 |
| H11 |
-0.6963 |
2.3254 |
0.1635 |
|
0.1066 |
-0.7073 |
2.3254 |
| H12 |
0.6963 |
-2.3254 |
0.1635 |
|
0.2193 |
0.6808 |
-2.3254 |
| H13 |
-1.4426 |
0.4847 |
-1.1895 |
|
-1.3024 |
-1.3416 |
0.4847 |
| H14 |
1.4426 |
-0.4847 |
-1.1895 |
|
-1.0688 |
1.5342 |
-0.4847 |
| H15 |
-0.1484 |
1.2285 |
-2.0929 |
|
-2.0980 |
0.0215 |
1.2285 |
| H16 |
0.1484 |
-1.2285 |
-2.0929 |
|
-2.0740 |
0.3174 |
-1.2285 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3259 |
2.5005 |
1.5089 |
2.8506 |
2.5212 |
1.0760 |
2.0794 |
3.1235 |
2.1349 |
3.2720 |
2.1345 |
3.0978 |
2.8886 |
3.8901 |
3.4465 |
| C2 |
1.3259 |
|
1.5089 |
2.5005 |
2.5212 |
2.8506 |
2.0794 |
1.0760 |
2.1349 |
3.1235 |
2.1345 |
3.2720 |
2.8886 |
3.0978 |
3.4465 |
3.8901 |
| C3 |
2.5005 |
1.5089 |
| 2.9988 |
1.5347 |
2.5253 |
3.4723 |
2.2129 |
1.0890 |
3.5909 |
1.0865 |
3.8894 |
2.1544 |
2.7475 |
2.1627 |
3.4707 |
| C4 |
1.5089 |
2.5005 |
2.9988 |
| 2.5253 |
1.5347 |
2.2129 |
3.4723 |
3.5909 |
1.0890 |
3.8894 |
1.0865 |
2.7475 |
2.1544 |
3.4707 |
2.1627 |
| C5 |
2.8506 |
2.5212 |
1.5347 |
2.5253 |
|
1.5332 |
3.9186 |
3.4902 |
2.1627 |
2.9079 |
2.1620 |
3.4563 |
1.0871 |
2.1508 |
1.0852 |
2.1664 |
| C6 |
2.5212 |
2.8506 |
2.5253 |
1.5347 |
1.5332 |
| 3.4902 |
3.9186 |
2.9079 |
2.1627 |
3.4563 |
2.1620 |
2.1508 |
1.0871 |
2.1664 |
1.0852 |
| H7 |
1.0760 |
2.0794 |
3.4723 |
2.2129 |
3.9186 |
3.4902 |
| 2.3880 |
4.0407 |
2.6327 |
4.1416 |
2.4699 |
4.0745 |
3.7941 |
4.9651 |
4.3355 |
| H8 |
2.0794 |
1.0760 |
2.2129 |
3.4723 |
3.4902 |
3.9186 |
2.3880 |
| 2.6327 |
4.0407 |
2.4699 |
4.1416 |
3.7941 |
4.0745 |
4.3355 |
4.9651 |
| H9 |
3.1235 |
2.1349 |
1.0890 |
3.5909 |
2.1627 |
2.9079 |
4.0407 |
2.6327 |
| 4.3693 |
1.7368 |
4.2946 |
3.0384 |
2.7126 |
2.4095 |
3.8492 |
| H10 |
2.1349 |
3.1235 |
3.5909 |
1.0890 |
2.9079 |
2.1627 |
2.6327 |
4.0407 |
4.3693 |
| 4.2946 |
1.7368 |
2.7126 |
3.0384 |
3.8492 |
2.4095 |
| H11 |
3.2720 |
2.1345 |
1.0865 |
3.8894 |
2.1620 |
3.4563 |
4.1416 |
2.4699 |
1.7368 |
4.2946 |
| 4.8548 |
2.4032 |
3.7818 |
2.5680 |
4.2936 |
| H12 |
2.1345 |
3.2720 |
3.8894 |
1.0865 |
3.4563 |
2.1620 |
2.4699 |
4.1416 |
4.2946 |
1.7368 |
4.8548 |
| 3.7818 |
2.4032 |
4.2936 |
2.5680 |
| H13 |
3.0978 |
2.8886 |
2.1544 |
2.7475 |
1.0871 |
2.1508 |
4.0745 |
3.7941 |
3.0384 |
2.7126 |
2.4032 |
3.7818 |
| 3.0437 |
1.7448 |
2.5065 |
| H14 |
2.8886 |
3.0978 |
2.7475 |
2.1544 |
2.1508 |
1.0871 |
3.7941 |
4.0745 |
2.7126 |
3.0384 |
3.7818 |
2.4032 |
3.0437 |
| 2.5065 |
1.7448 |
| H15 |
3.8901 |
3.4465 |
2.1627 |
3.4707 |
1.0852 |
2.1664 |
4.9651 |
4.3355 |
2.4095 |
3.8492 |
2.5680 |
4.2936 |
1.7448 |
2.5065 |
| 2.4749 |
| H16 |
3.4465 |
3.8901 |
3.4707 |
2.1627 |
2.1664 |
1.0852 |
4.3355 |
4.9651 |
3.8492 |
2.4095 |
4.2936 |
2.5680 |
2.5065 |
1.7448 |
2.4749 |
|
Maximum atom distance is 4.9651Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.665 |
|
C1 |
C4 |
C6 |
111.858 |
|
C2 |
C1 |
C4 |
123.665 |
|
C2 |
C3 |
C5 |
111.858 |
|
C3 |
C5 |
C6 |
110.798 |
|
C4 |
C6 |
C5 |
110.798 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.571 |
|
C1 |
C4 |
H10 |
109.464 |
|
C1 |
C4 |
H12 |
109.581 |
|
C2 |
C1 |
H7 |
119.571 |
|
C2 |
C3 |
H9 |
109.464 |
|
C2 |
C3 |
H11 |
109.581 |
|
C3 |
C2 |
H8 |
116.763 |
|
C3 |
C5 |
H13 |
109.328 |
|
C3 |
C5 |
H15 |
110.099 |
|
C4 |
C1 |
H7 |
116.763 |
|
C4 |
C6 |
H14 |
109.328 |
|
C4 |
C6 |
H16 |
110.099 |
|
C5 |
C3 |
H9 |
109.865 |
|
C5 |
C3 |
H11 |
109.959 |
|
C5 |
C6 |
H14 |
109.149 |
|
C5 |
C6 |
H16 |
110.494 |
|
C6 |
C4 |
H10 |
109.865 |
|
C6 |
C4 |
H12 |
109.959 |
|
C6 |
C5 |
H13 |
109.149 |
|
C6 |
C5 |
H15 |
110.494 |
|
H9 |
C3 |
H11 |
105.940 |
|
H10 |
C4 |
H12 |
105.940 |
|
H13 |
C5 |
H15 |
106.879 |
|
H14 |
C6 |
H16 |
106.879 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.