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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 C6H12 ((Z)-hex-3-ene)
1A C2
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3/b6-5- INChIKey=ZQDPJFUHLCOCRG-WAYWQWQTSA-N
PBEPBEultrafine/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0055 |
0.6753 |
0.8476 |
|
0.7956 |
-0.2924 |
0.6753 |
| C2 |
-0.0055 |
-0.6753 |
0.8476 |
|
0.7993 |
-0.2821 |
-0.6753 |
| C3 |
-0.0055 |
1.6033 |
-0.3378 |
|
-0.3160 |
0.1197 |
1.6033 |
| C4 |
0.0055 |
-1.6033 |
-0.3378 |
|
-0.3197 |
0.1093 |
-1.6033 |
| C5 |
-1.2468 |
2.5113 |
-0.3660 |
|
0.0782 |
1.2971 |
2.5113 |
| C6 |
1.2468 |
-2.5113 |
-0.3660 |
|
-0.7669 |
-1.0490 |
-2.5113 |
| H7 |
0.0010 |
1.1808 |
1.8311 |
|
1.7224 |
-0.6215 |
1.1808 |
| H8 |
-0.0010 |
-1.1808 |
1.8311 |
|
1.7231 |
-0.6196 |
-1.1808 |
| H9 |
0.0643 |
1.0332 |
-1.2871 |
|
-1.2328 |
0.3757 |
1.0332 |
| H10 |
-0.0643 |
-1.0332 |
-1.2871 |
|
-1.1891 |
0.4968 |
-1.0332 |
| H11 |
0.9037 |
2.2461 |
-0.2971 |
|
-0.5858 |
-0.7495 |
2.2461 |
| H12 |
-0.9037 |
-2.2461 |
-0.2971 |
|
0.0267 |
0.9509 |
-2.2461 |
| H13 |
-1.2074 |
3.2227 |
-1.2159 |
|
-0.7347 |
1.5481 |
3.2227 |
| H14 |
-2.1766 |
1.9137 |
-0.4604 |
|
0.3045 |
2.2038 |
1.9137 |
| H15 |
-1.3298 |
3.1073 |
0.5670 |
|
0.9842 |
1.0590 |
3.1073 |
| H16 |
1.2074 |
-3.2227 |
-1.2159 |
|
-1.5532 |
-0.7239 |
-3.2227 |
| H17 |
2.1766 |
-1.9137 |
-0.4604 |
|
-1.1708 |
-1.8917 |
-1.9137 |
| H18 |
1.3298 |
-3.1073 |
0.5670 |
|
0.0828 |
-1.4433 |
-3.1073 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3506 |
1.5055 |
2.5685 |
2.5322 |
3.6288 |
1.1058 |
2.1006 |
2.1653 |
2.7351 |
2.1412 |
3.2667 |
3.4955 |
2.8294 |
2.7887 |
4.5714 |
3.6232 |
4.0176 |
| C2 |
1.3506 |
| 2.5685 |
1.5055 |
3.6288 |
2.5322 |
2.1006 |
1.1058 |
2.7351 |
2.1653 |
3.2667 |
2.1412 |
4.5714 |
3.6232 |
4.0176 |
3.4955 |
2.8294 |
2.7887 |
| C3 |
1.5055 |
2.5685 |
| 3.2067 |
1.5382 |
4.3010 |
2.2097 |
3.5293 |
1.1095 |
2.8028 |
1.1142 |
3.9530 |
2.1996 |
2.1966 |
2.1988 |
5.0530 |
4.1407 |
4.9792 |
| C4 |
2.5685 |
1.5055 |
3.2067 |
| 4.3010 |
1.5382 |
3.5293 |
2.2097 |
2.8028 |
1.1095 |
3.9530 |
1.1142 |
5.0530 |
4.1407 |
4.9792 |
2.1996 |
2.1966 |
2.1988 |
| C5 |
2.5322 |
3.6288 |
1.5382 |
4.3010 |
| 5.6075 |
2.8556 |
4.4734 |
2.1800 |
3.8484 |
2.1679 |
4.7703 |
1.1091 |
1.1093 |
1.1103 |
6.2948 |
5.5954 |
6.2513 |
| C6 |
3.6288 |
2.5322 |
4.3010 |
1.5382 |
5.6075 |
| 4.4734 |
2.8556 |
3.8484 |
2.1800 |
4.7703 |
2.1679 |
6.2948 |
5.5954 |
6.2513 |
1.1091 |
1.1093 |
1.1103 |
| H7 |
1.1058 |
2.1006 |
2.2097 |
3.5293 |
2.8556 |
4.4734 |
| 2.3617 |
3.1224 |
3.8249 |
2.5454 |
4.1342 |
3.8619 |
3.2450 |
2.6609 |
5.4892 |
4.4227 |
4.6639 |
| H8 |
2.1006 |
1.1058 |
3.5293 |
2.2097 |
4.4734 |
2.8556 |
2.3617 |
| 3.8249 |
3.1224 |
4.1342 |
2.5454 |
5.4892 |
4.4227 |
4.6639 |
3.8619 |
3.2450 |
2.6609 |
| H9 |
2.1653 |
2.7351 |
1.1095 |
2.8028 |
2.1800 |
3.8484 |
3.1224 |
3.8249 |
| 2.0703 |
1.7765 |
3.5596 |
2.5331 |
2.5457 |
3.1119 |
4.4073 |
3.7187 |
4.7099 |
| H10 |
2.7351 |
2.1653 |
2.8028 |
1.1095 |
3.8484 |
2.1800 |
3.8249 |
3.1224 |
2.0703 |
| 3.5596 |
1.7765 |
4.4073 |
3.7187 |
4.7099 |
2.5331 |
2.5457 |
3.1119 |
| H11 |
2.1412 |
3.2667 |
1.1142 |
3.9530 |
2.1679 |
4.7703 |
2.5454 |
4.1342 |
1.7765 |
3.5596 |
| 4.8422 |
2.5010 |
3.1024 |
2.5450 |
5.5538 |
4.3533 |
5.4394 |
| H12 |
3.2667 |
2.1412 |
3.9530 |
1.1142 |
4.7703 |
2.1679 |
4.1342 |
2.5454 |
3.5596 |
1.7765 |
4.8422 |
| 5.5538 |
4.3533 |
5.4394 |
2.5010 |
3.1024 |
2.5450 |
| H13 |
3.4955 |
4.5714 |
2.1996 |
5.0530 |
1.1091 |
6.2948 |
3.8619 |
5.4892 |
2.5331 |
4.4073 |
2.5010 |
5.5538 |
| 1.7954 |
1.7909 |
6.8830 |
6.1972 |
7.0489 |
| H14 |
2.8294 |
3.6232 |
2.1966 |
4.1407 |
1.1093 |
5.5954 |
3.2450 |
4.4227 |
2.5457 |
3.7187 |
3.1024 |
4.3533 |
1.7954 |
| 1.7881 |
6.1972 |
5.7964 |
6.2098 |
| H15 |
2.7887 |
4.0176 |
2.1988 |
4.9792 |
1.1103 |
6.2513 |
2.6609 |
4.6639 |
3.1119 |
4.7099 |
2.5450 |
5.4394 |
1.7909 |
1.7881 |
| 7.0489 |
6.2098 |
6.7599 |
| H16 |
4.5714 |
3.4955 |
5.0530 |
2.1996 |
6.2948 |
1.1091 |
5.4892 |
3.8619 |
4.4073 |
2.5331 |
5.5538 |
2.5010 |
6.8830 |
6.1972 |
7.0489 |
| 1.7954 |
1.7909 |
| H17 |
3.6232 |
2.8294 |
4.1407 |
2.1966 |
5.5954 |
1.1093 |
4.4227 |
3.2450 |
3.7187 |
2.5457 |
4.3533 |
3.1024 |
6.1972 |
5.7964 |
6.2098 |
1.7954 |
| 1.7881 |
| H18 |
4.0176 |
2.7887 |
4.9792 |
2.1988 |
6.2513 |
1.1103 |
4.6639 |
2.6609 |
4.7099 |
3.1119 |
5.4394 |
2.5450 |
7.0489 |
6.2098 |
6.7599 |
1.7909 |
1.7881 |
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Maximum atom distance is 7.0489Å
between atoms H13 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
128.049 |
|
C1 |
C3 |
C5 |
112.591 |
|
C2 |
C1 |
C3 |
128.049 |
|
C2 |
C4 |
C6 |
112.591 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.201 |
|
C1 |
C3 |
H9 |
110.883 |
|
C1 |
C3 |
H11 |
108.716 |
|
C2 |
C1 |
H7 |
117.201 |
|
C2 |
C4 |
H10 |
110.883 |
|
C2 |
C4 |
H12 |
108.716 |
|
C3 |
C1 |
H7 |
114.738 |
|
C3 |
C5 |
H13 |
111.349 |
|
C3 |
C5 |
H14 |
111.098 |
|
C3 |
C5 |
H15 |
111.214 |
|
C4 |
C2 |
H8 |
114.738 |
|
C4 |
C6 |
H16 |
111.349 |
|
C4 |
C6 |
H17 |
111.098 |
|
C4 |
C6 |
H18 |
111.214 |
|
C5 |
C3 |
H9 |
109.781 |
|
C5 |
C3 |
H11 |
108.580 |
|
C6 |
C4 |
H10 |
109.781 |
|
C6 |
C4 |
H12 |
108.580 |
|
H9 |
C3 |
H11 |
106.044 |
|
H10 |
C4 |
H12 |
106.044 |
|
H13 |
C5 |
H14 |
108.069 |
|
H13 |
C5 |
H15 |
107.595 |
|
H14 |
C5 |
H15 |
107.336 |
|
H16 |
C6 |
H17 |
108.069 |
|
H16 |
C6 |
H18 |
107.595 |
|
H17 |
C6 |
H18 |
107.336 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.