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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 ((E)-2-Hexene)
1A C1
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ INChIKey=RYPKRALMXUUNKS-HWKANZROSA-N
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.1685 |
0.2202 |
-0.1605 |
|
-3.1697 |
0.2321 |
-0.1136 |
| C2 |
1.7892 |
-0.3611 |
-0.2264 |
|
-1.7881 |
-0.3205 |
-0.2882 |
| C3 |
0.7404 |
0.0912 |
0.4461 |
|
-0.7400 |
0.0030 |
0.4560 |
| C4 |
-0.6436 |
-0.4806 |
0.3713 |
|
0.6463 |
-0.5386 |
0.2744 |
| C5 |
-1.6689 |
0.5225 |
-0.1578 |
|
1.6664 |
0.5503 |
-0.0590 |
| C6 |
-3.0812 |
-0.0471 |
-0.1996 |
|
3.0811 |
0.0049 |
-0.2078 |
| H7 |
3.2038 |
1.0747 |
0.5123 |
|
-3.2074 |
0.9457 |
0.7070 |
| H8 |
3.8896 |
-0.5181 |
0.1914 |
|
-3.8870 |
-0.5622 |
0.0949 |
| H9 |
3.5036 |
0.5495 |
-1.1446 |
|
-3.5079 |
0.7379 |
-1.0185 |
| H10 |
1.6632 |
-1.2183 |
-0.8790 |
|
-1.6596 |
-1.0402 |
-1.0895 |
| H11 |
0.8650 |
0.9502 |
1.0982 |
|
-0.8671 |
0.7245 |
1.2572 |
| H12 |
-0.9565 |
-0.8120 |
1.3651 |
|
0.9624 |
-1.0484 |
1.1885 |
| H13 |
-0.6395 |
-1.3677 |
-0.2643 |
|
0.6448 |
-1.2914 |
-0.5157 |
| H14 |
-1.3679 |
0.8417 |
-1.1563 |
|
1.3623 |
1.0490 |
-0.9800 |
| H15 |
-1.6535 |
1.4170 |
0.4677 |
|
1.6483 |
1.3121 |
0.7226 |
| H16 |
-3.7928 |
0.6836 |
-0.5811 |
|
3.7888 |
0.7971 |
-0.4467 |
| H17 |
-3.1293 |
-0.9254 |
-0.8426 |
|
3.1317 |
-0.7377 |
-1.0035 |
| H18 |
-3.4116 |
-0.3463 |
0.7947 |
|
3.4144 |
-0.4733 |
0.7128 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.4982 |
2.5061 |
3.9123 |
4.8469 |
6.2556 |
1.0882 |
1.0904 |
1.0904 |
2.2026 |
2.7246 |
4.5176 |
4.1271 |
4.6858 |
5.0079 |
6.9893 |
6.4373 |
6.6732 |
| C2 |
1.4982 |
|
1.3255 |
2.5080 |
3.5699 |
4.8806 |
2.1467 |
2.1473 |
2.1474 |
1.0847 |
2.0805 |
3.2056 |
2.6294 |
3.5041 |
3.9365 |
5.6899 |
4.9889 |
5.3001 |
| C3 |
2.5061 |
1.3255 |
|
1.4994 |
2.5210 |
3.8783 |
2.6533 |
3.2177 |
3.2211 |
2.0791 |
1.0857 |
2.1307 |
2.1301 |
2.7524 |
2.7366 |
4.6857 |
4.2034 |
4.1895 |
| C4 |
3.9123 |
2.5080 |
1.4994 |
|
1.5289 |
2.5408 |
4.1523 |
4.5369 |
4.5342 |
2.7256 |
2.2027 |
1.0933 |
1.0912 |
2.1463 |
2.1518 |
3.4899 |
2.8017 |
2.8034 |
| C5 |
4.8469 |
3.5699 |
2.5210 |
1.5289 |
|
1.5234 |
4.9495 |
5.6659 |
5.2659 |
3.8280 |
2.8603 |
2.1466 |
2.1550 |
1.0906 |
1.0916 |
2.1716 |
2.1675 |
2.1677 |
| C6 |
6.2556 |
4.8806 |
3.8783 |
2.5408 |
1.5234 |
| 6.4239 |
6.9977 |
6.6790 |
4.9339 |
4.2722 |
2.7473 |
2.7767 |
2.1542 |
2.1510 |
1.0889 |
1.0896 |
1.0896 |
| H7 |
1.0882 |
2.1467 |
2.6533 |
4.1523 |
4.9495 |
6.4239 |
| 1.7636 |
1.7638 |
3.0931 |
2.4143 |
4.6471 |
4.6195 |
4.8723 |
4.8696 |
7.0923 |
6.7782 |
6.7722 |
| H8 |
1.0904 |
2.1473 |
3.2177 |
4.5369 |
5.6659 |
6.9977 |
1.7636 |
| 1.7532 |
2.5676 |
3.4823 |
4.9949 |
4.6306 |
5.5952 |
5.8777 |
7.8140 |
7.1063 |
7.3281 |
| H9 |
1.0904 |
2.1474 |
3.2211 |
4.5342 |
5.2659 |
6.6790 |
1.7638 |
1.7532 |
| 2.5657 |
3.4861 |
5.2958 |
4.6494 |
4.8803 |
5.4725 |
7.3193 |
6.8016 |
7.2377 |
| H10 |
2.2026 |
1.0847 |
2.0791 |
2.7256 |
3.8280 |
4.9339 |
3.0931 |
2.5676 |
2.5657 |
| 3.0413 |
3.4734 |
2.3881 |
3.6754 |
4.4451 |
5.7857 |
4.8016 |
5.4144 |
| H11 |
2.7246 |
2.0805 |
1.0857 |
2.2027 |
2.8603 |
4.2722 |
2.4143 |
3.4823 |
3.4861 |
3.0413 |
| 2.5485 |
3.0810 |
3.1750 |
2.6379 |
4.9584 |
4.8207 |
4.4791 |
| H12 |
4.5176 |
3.2056 |
2.1307 |
1.0933 |
2.1466 |
2.7473 |
4.6471 |
4.9949 |
5.2958 |
3.4734 |
2.5485 |
| 1.7505 |
3.0433 |
2.5019 |
3.7508 |
3.0996 |
2.5631 |
| H13 |
4.1271 |
2.6294 |
2.1301 |
1.0912 |
2.1550 |
2.7767 |
4.6195 |
4.6306 |
4.6494 |
2.3881 |
3.0810 |
1.7505 |
| 2.4915 |
3.0526 |
3.7751 |
2.5940 |
3.1383 |
| H14 |
4.6858 |
3.5041 |
2.7524 |
2.1463 |
1.0906 |
2.1542 |
4.8723 |
5.5952 |
4.8803 |
3.6754 |
3.1750 |
3.0433 |
2.4915 |
| 1.7464 |
2.4972 |
2.5147 |
3.0650 |
| H15 |
5.0079 |
3.9365 |
2.7366 |
2.1518 |
1.0916 |
2.1510 |
4.8696 |
5.8777 |
5.4725 |
4.4451 |
2.6379 |
2.5019 |
3.0526 |
1.7464 |
| 2.4928 |
3.0629 |
2.5113 |
| H16 |
6.9893 |
5.6899 |
4.6857 |
3.4899 |
2.1716 |
1.0889 |
7.0923 |
7.8140 |
7.3193 |
5.7857 |
4.9584 |
3.7508 |
3.7751 |
2.4972 |
2.4928 |
| 1.7600 |
1.7603 |
| H17 |
6.4373 |
4.9889 |
4.2034 |
2.8017 |
2.1675 |
1.0896 |
6.7782 |
7.1063 |
6.8016 |
4.8016 |
4.8207 |
3.0996 |
2.5940 |
2.5147 |
3.0629 |
1.7600 |
| 1.7595 |
| H18 |
6.6732 |
5.3001 |
4.1895 |
2.8034 |
2.1677 |
1.0896 |
6.7722 |
7.3281 |
7.2377 |
5.4144 |
4.4791 |
2.5631 |
3.1383 |
3.0650 |
2.5113 |
1.7603 |
1.7595 |
|
Maximum atom distance is 7.8140Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.012 |
|
C2 |
C3 |
C4 |
125.095 |
|
C3 |
C4 |
C5 |
112.707 |
|
C4 |
C5 |
C6 |
112.699 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.104 |
|
C2 |
C1 |
H7 |
111.207 |
|
C2 |
C1 |
H8 |
111.119 |
|
C2 |
C1 |
H9 |
111.127 |
|
C2 |
C3 |
H11 |
118.943 |
|
C3 |
C2 |
H10 |
118.884 |
|
C3 |
C4 |
H12 |
109.539 |
|
C3 |
C4 |
H13 |
109.611 |
|
C4 |
C3 |
H11 |
115.957 |
|
C4 |
C5 |
H14 |
108.892 |
|
C4 |
C5 |
H15 |
109.259 |
|
C5 |
C4 |
H12 |
108.754 |
|
C5 |
C4 |
H13 |
109.530 |
|
C5 |
C6 |
H16 |
111.378 |
|
C5 |
C6 |
H17 |
111.003 |
|
C5 |
C6 |
H18 |
111.022 |
|
C6 |
C5 |
H14 |
109.890 |
|
C6 |
C5 |
H15 |
109.581 |
|
H7 |
C1 |
H8 |
108.098 |
|
H7 |
C1 |
H9 |
108.112 |
|
H8 |
C1 |
H9 |
107.008 |
|
H12 |
C4 |
H13 |
106.506 |
|
H14 |
C5 |
H15 |
106.314 |
|
H16 |
C6 |
H17 |
107.781 |
|
H16 |
C6 |
H18 |
107.810 |
|
H17 |
C6 |
H18 |
107.682 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.