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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
CISD/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0062 |
-0.6701 |
1.3108 |
|
1.3060 |
-0.1124 |
-0.6701 |
| C2 |
0.0062 |
0.6701 |
1.3108 |
|
1.3070 |
-0.1000 |
0.6701 |
| C3 |
0.0000 |
1.5107 |
0.0461 |
|
0.0460 |
-0.0037 |
1.5107 |
| C4 |
0.0000 |
-1.5107 |
0.0461 |
|
0.0460 |
-0.0037 |
-1.5107 |
| C5 |
-0.3777 |
0.6721 |
-1.1942 |
|
-1.2209 |
-0.2798 |
0.6721 |
| C6 |
0.3777 |
-0.6721 |
-1.1942 |
|
-1.1597 |
0.4732 |
-0.6721 |
| H7 |
-0.0222 |
-1.2082 |
2.2550 |
|
2.2458 |
-0.2048 |
-1.2082 |
| H8 |
0.0222 |
1.2082 |
2.2550 |
|
2.2494 |
-0.1606 |
1.2082 |
| H9 |
0.9897 |
1.9656 |
-0.1003 |
|
-0.0198 |
0.9946 |
1.9656 |
| H10 |
-0.9897 |
-1.9656 |
-0.1003 |
|
-0.1802 |
-0.9784 |
-1.9656 |
| H11 |
-0.7037 |
2.3440 |
0.1614 |
|
0.1038 |
-0.7144 |
2.3440 |
| H12 |
0.7037 |
-2.3440 |
0.1614 |
|
0.2178 |
0.6883 |
-2.3440 |
| H13 |
-1.4573 |
0.4756 |
-1.1829 |
|
-1.2970 |
-1.3567 |
0.4756 |
| H14 |
1.4573 |
-0.4756 |
-1.1829 |
|
-1.0609 |
1.5483 |
-0.4756 |
| H15 |
-0.1636 |
1.2344 |
-2.1096 |
|
-2.1159 |
0.0079 |
1.2344 |
| H16 |
0.1636 |
-1.2344 |
-2.1096 |
|
-2.0894 |
0.3339 |
-1.2344 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3403 |
2.5210 |
1.5185 |
2.8661 |
2.5342 |
1.0869 |
2.1025 |
3.1513 |
2.1533 |
3.3004 |
2.1510 |
3.1043 |
2.8979 |
3.9180 |
3.4707 |
| C2 |
1.3403 |
|
1.5185 |
2.5210 |
2.5342 |
2.8661 |
2.1025 |
1.0869 |
2.1533 |
3.1513 |
2.1510 |
3.3004 |
2.8979 |
3.1043 |
3.4707 |
3.9180 |
| C3 |
2.5210 |
1.5185 |
| 3.0214 |
1.5441 |
2.5389 |
3.5031 |
2.2296 |
1.0991 |
3.6175 |
1.0967 |
3.9201 |
2.1692 |
2.7531 |
2.1795 |
3.4942 |
| C4 |
1.5185 |
2.5210 |
3.0214 |
| 2.5389 |
1.5441 |
2.2296 |
3.5031 |
3.6175 |
1.0991 |
3.9201 |
1.0967 |
2.7531 |
2.1692 |
3.4942 |
2.1795 |
| C5 |
2.8661 |
2.5342 |
1.5441 |
2.5389 |
|
1.5420 |
3.9445 |
3.5134 |
2.1771 |
2.9204 |
2.1769 |
3.4791 |
1.0973 |
2.1644 |
1.0954 |
2.1830 |
| C6 |
2.5342 |
2.8661 |
2.5389 |
1.5441 |
1.5420 |
| 3.5134 |
3.9445 |
2.9204 |
2.1771 |
3.4791 |
2.1769 |
2.1644 |
1.0973 |
2.1830 |
1.0954 |
| H7 |
1.0869 |
2.1025 |
3.5031 |
2.2296 |
3.9445 |
3.5134 |
| 2.4168 |
4.0798 |
2.6566 |
4.1792 |
2.4900 |
4.0882 |
3.8137 |
5.0035 |
4.3686 |
| H8 |
2.1025 |
1.0869 |
2.2296 |
3.5031 |
3.5134 |
3.9445 |
2.4168 |
| 2.6566 |
4.0798 |
2.4900 |
4.1792 |
3.8137 |
4.0882 |
4.3686 |
5.0035 |
| H9 |
3.1513 |
2.1533 |
1.0991 |
3.6175 |
2.1771 |
2.9204 |
4.0798 |
2.6566 |
| 4.4015 |
1.7548 |
4.3270 |
3.0626 |
2.7111 |
2.4294 |
3.8677 |
| H10 |
2.1533 |
3.1513 |
3.6175 |
1.0991 |
2.9204 |
2.1771 |
2.6566 |
4.0798 |
4.4015 |
| 4.3270 |
1.7548 |
2.7111 |
3.0626 |
3.8677 |
2.4294 |
| H11 |
3.3004 |
2.1510 |
1.0967 |
3.9201 |
2.1769 |
3.4791 |
4.1792 |
2.4900 |
1.7548 |
4.3270 |
| 4.8947 |
2.4219 |
3.7983 |
2.5846 |
4.3260 |
| H12 |
2.1510 |
3.3004 |
3.9201 |
1.0967 |
3.4791 |
2.1769 |
2.4900 |
4.1792 |
4.3270 |
1.7548 |
4.8947 |
| 3.7983 |
2.4219 |
4.3260 |
2.5846 |
| H13 |
3.1043 |
2.8979 |
2.1692 |
2.7531 |
1.0973 |
2.1644 |
4.0882 |
3.8137 |
3.0626 |
2.7111 |
2.4219 |
3.7983 |
| 3.0659 |
1.7630 |
2.5318 |
| H14 |
2.8979 |
3.1043 |
2.7531 |
2.1692 |
2.1644 |
1.0973 |
3.8137 |
4.0882 |
2.7111 |
3.0626 |
3.7983 |
2.4219 |
3.0659 |
| 2.5318 |
1.7630 |
| H15 |
3.9180 |
3.4707 |
2.1795 |
3.4942 |
1.0954 |
2.1830 |
5.0035 |
4.3686 |
2.4294 |
3.8677 |
2.5846 |
4.3260 |
1.7630 |
2.5318 |
| 2.4903 |
| H16 |
3.4707 |
3.9180 |
3.4942 |
2.1795 |
2.1830 |
1.0954 |
4.3686 |
5.0035 |
3.8677 |
2.4294 |
4.3260 |
2.5846 |
2.5318 |
1.7630 |
2.4903 |
|
Maximum atom distance is 5.0035Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.607 |
|
C1 |
C4 |
C6 |
111.675 |
|
C2 |
C1 |
C4 |
123.607 |
|
C2 |
C3 |
C5 |
111.675 |
|
C3 |
C5 |
C6 |
110.707 |
|
C4 |
C6 |
C5 |
110.707 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.681 |
|
C1 |
C4 |
H10 |
109.659 |
|
C1 |
C4 |
H12 |
109.616 |
|
C2 |
C1 |
H7 |
119.681 |
|
C2 |
C3 |
H9 |
109.659 |
|
C2 |
C3 |
H11 |
109.616 |
|
C3 |
C2 |
H8 |
116.713 |
|
C3 |
C5 |
H13 |
109.245 |
|
C3 |
C5 |
H15 |
110.162 |
|
C4 |
C1 |
H7 |
116.713 |
|
C4 |
C6 |
H14 |
109.245 |
|
C4 |
C6 |
H16 |
110.162 |
|
C5 |
C3 |
H9 |
109.756 |
|
C5 |
C3 |
H11 |
109.881 |
|
C5 |
C6 |
H14 |
109.019 |
|
C5 |
C6 |
H16 |
110.589 |
|
C6 |
C4 |
H10 |
109.756 |
|
C6 |
C4 |
H12 |
109.881 |
|
C6 |
C5 |
H13 |
109.019 |
|
C6 |
C5 |
H15 |
110.589 |
|
H9 |
C3 |
H11 |
106.098 |
|
H10 |
C4 |
H12 |
106.098 |
|
H13 |
C5 |
H15 |
107.030 |
|
H14 |
C6 |
H16 |
107.030 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.