|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H12 ((Z)-hex-2-ene)
1A C1
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- INChIKey=RYPKRALMXUUNKS-HYXAFXHYSA-N
PBEPBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.5106 |
0.9375 |
-0.0838 |
|
-2.5167 |
0.9231 |
-0.0558 |
| C2 |
2.0100 |
-0.4792 |
-0.1342 |
|
-2.0074 |
-0.4888 |
-0.1394 |
| C3 |
0.7692 |
-0.9276 |
0.1432 |
|
-0.7629 |
-0.9355 |
0.1245 |
| C4 |
-0.4381 |
-0.1253 |
0.5494 |
|
0.4405 |
-0.1348 |
0.5452 |
| C5 |
-1.6071 |
-0.2600 |
-0.4493 |
|
1.6074 |
-0.2396 |
-0.4594 |
| C6 |
-2.8586 |
0.5080 |
-0.0107 |
|
2.8553 |
0.5263 |
-0.0071 |
| H7 |
1.7294 |
1.6594 |
0.2026 |
|
-1.7393 |
1.6435 |
0.2445 |
| H8 |
3.3420 |
1.0378 |
0.6395 |
|
-3.3466 |
1.0019 |
0.6718 |
| H9 |
2.9148 |
1.2492 |
-1.0654 |
|
-2.9257 |
1.2541 |
-1.0291 |
| H10 |
2.7618 |
-1.2254 |
-0.4281 |
|
-2.7552 |
-1.2330 |
-0.4479 |
| H11 |
0.5904 |
-2.0090 |
0.0492 |
|
-0.5776 |
-2.0134 |
0.0058 |
| H12 |
-0.1845 |
0.9435 |
0.6700 |
|
0.1805 |
0.9294 |
0.6904 |
| H13 |
-0.7895 |
-0.4709 |
1.5440 |
|
0.7969 |
-0.5003 |
1.5309 |
| H14 |
-1.2725 |
0.0968 |
-1.4414 |
|
1.2677 |
0.1372 |
-1.4423 |
| H15 |
-1.8526 |
-1.3320 |
-0.5776 |
|
1.8593 |
-1.3070 |
-0.6124 |
| H16 |
-3.6784 |
0.3960 |
-0.7409 |
|
3.6737 |
0.4358 |
-0.7419 |
| H17 |
-3.2277 |
0.1467 |
0.9662 |
|
3.2295 |
0.1456 |
0.9603 |
| H18 |
-2.6488 |
1.5877 |
0.0938 |
|
2.6390 |
1.6020 |
0.1221 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5033 |
2.5618 |
3.1977 |
4.3038 |
5.3868 |
1.1015 |
1.1066 |
1.1064 |
2.2044 |
3.5195 |
2.7985 |
3.9400 |
4.1063 |
4.9428 |
6.2473 |
5.8869 |
5.2032 |
| C2 |
1.5033 |
|
1.3483 |
2.5663 |
3.6374 |
4.9692 |
2.1831 |
2.1619 |
2.1617 |
1.0992 |
2.0951 |
2.7362 |
3.2640 |
3.5799 |
3.9804 |
5.7873 |
5.3886 |
5.1018 |
| C3 |
2.5618 |
1.3483 |
|
1.5054 |
2.5384 |
3.9046 |
2.7602 |
3.2755 |
3.2868 |
2.0941 |
1.1001 |
2.1652 |
2.1448 |
2.7801 |
2.7489 |
4.7238 |
4.2198 |
4.2440 |
| C4 |
3.1977 |
2.5663 |
1.5054 |
|
1.5434 |
2.5639 |
2.8291 |
3.9561 |
3.9672 |
3.5221 |
2.2037 |
1.1051 |
1.1100 |
2.1700 |
2.1741 |
3.5265 |
2.8337 |
2.8335 |
| C5 |
4.3038 |
3.6374 |
2.5384 |
1.5434 |
|
1.5325 |
3.9040 |
5.2310 |
4.8067 |
4.4743 |
2.8525 |
2.1737 |
2.1648 |
1.1061 |
1.1072 |
2.1922 |
2.1898 |
2.1895 |
| C6 |
5.3868 |
4.9692 |
3.9046 |
2.5639 |
1.5325 |
| 4.7351 |
6.2571 |
5.9156 |
5.8964 |
4.2702 |
2.7936 |
2.7670 |
2.1752 |
2.1724 |
1.1036 |
1.1050 |
1.1048 |
| H7 |
1.1015 |
2.1831 |
2.7602 |
2.8291 |
3.9040 |
4.7351 |
| 1.7826 |
1.7836 |
3.1282 |
3.8443 |
2.0962 |
3.5613 |
3.7625 |
4.7316 |
5.6331 |
5.2388 |
4.3802 |
| H8 |
1.1066 |
2.1619 |
3.2755 |
3.9561 |
5.2310 |
6.2571 |
1.7826 |
| 1.7703 |
2.5687 |
4.1477 |
3.5279 |
4.4904 |
5.1487 |
5.8379 |
7.1836 |
6.6379 |
6.0407 |
| H9 |
1.1064 |
2.1617 |
3.2868 |
3.9672 |
4.8067 |
5.9156 |
1.7836 |
1.7703 |
| 2.5599 |
4.1547 |
3.5652 |
4.8466 |
4.3593 |
5.4432 |
6.6561 |
6.5630 |
5.6931 |
| H10 |
2.2044 |
1.0992 |
2.0941 |
3.5221 |
4.4743 |
5.8964 |
3.1282 |
2.5687 |
2.5599 |
| 2.3573 |
3.8197 |
4.1316 |
4.3647 |
4.6180 |
6.6485 |
6.3008 |
6.1204 |
| H11 |
3.5195 |
2.0951 |
1.1001 |
2.2037 |
2.8525 |
4.2702 |
3.8443 |
4.1477 |
4.1547 |
2.3573 |
| 3.1150 |
2.5504 |
3.1823 |
2.6114 |
4.9629 |
4.4795 |
4.8405 |
| H12 |
2.7985 |
2.7362 |
2.1652 |
1.1051 |
2.1737 |
2.7936 |
2.0962 |
3.5279 |
3.5652 |
3.8197 |
3.1150 |
| 1.7694 |
2.5216 |
3.0850 |
3.8076 |
3.1598 |
2.6115 |
| H13 |
3.9400 |
3.2640 |
2.1448 |
1.1100 |
2.1648 |
2.7670 |
3.5613 |
4.4904 |
4.8466 |
4.1316 |
2.5504 |
1.7694 |
| 3.0770 |
2.5245 |
3.7839 |
2.5808 |
3.1301 |
| H14 |
4.1063 |
3.5799 |
2.7801 |
2.1700 |
1.1061 |
2.1752 |
3.7625 |
5.1487 |
4.3593 |
4.3647 |
3.1823 |
2.5216 |
3.0770 |
| 1.7675 |
2.5236 |
3.1018 |
2.5443 |
| H15 |
4.9428 |
3.9804 |
2.7489 |
2.1741 |
1.1072 |
2.1724 |
4.7316 |
5.8379 |
5.4432 |
4.6180 |
2.6114 |
3.0850 |
2.5245 |
1.7675 |
| 2.5192 |
2.5418 |
3.0999 |
| H16 |
6.2473 |
5.7873 |
4.7238 |
3.5265 |
2.1922 |
1.1036 |
5.6331 |
7.1836 |
6.6561 |
6.6485 |
4.9629 |
3.8076 |
3.7839 |
2.5236 |
2.5192 |
| 1.7830 |
1.7824 |
| H17 |
5.8869 |
5.3886 |
4.2198 |
2.8337 |
2.1898 |
1.1050 |
5.2388 |
6.6379 |
6.5630 |
6.3008 |
4.4795 |
3.1598 |
2.5808 |
3.1018 |
2.5418 |
1.7830 |
| 1.7811 |
| H18 |
5.2032 |
5.1018 |
4.2440 |
2.8335 |
2.1895 |
1.1048 |
4.3802 |
6.0407 |
5.6931 |
6.1204 |
4.8405 |
2.6115 |
3.1301 |
2.5443 |
3.0999 |
1.7824 |
1.7811 |
|
Maximum atom distance is 7.1836Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.805 |
|
C2 |
C3 |
C4 |
128.049 |
|
C3 |
C4 |
C5 |
112.727 |
|
C4 |
C5 |
C6 |
112.930 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
114.897 |
|
C2 |
C1 |
H7 |
112.970 |
|
C2 |
C1 |
H8 |
110.948 |
|
C2 |
C1 |
H9 |
110.938 |
|
C2 |
C3 |
H11 |
117.320 |
|
C3 |
C2 |
H10 |
117.297 |
|
C3 |
C4 |
H12 |
111.149 |
|
C3 |
C4 |
H13 |
109.251 |
|
C4 |
C3 |
H11 |
114.621 |
|
C4 |
C5 |
H14 |
108.853 |
|
C4 |
C5 |
H15 |
109.111 |
|
C5 |
C4 |
H12 |
109.198 |
|
C5 |
C4 |
H13 |
108.233 |
|
C5 |
C6 |
H16 |
111.494 |
|
C5 |
C6 |
H17 |
111.222 |
|
C5 |
C6 |
H18 |
111.206 |
|
C6 |
C5 |
H14 |
110.002 |
|
C6 |
C5 |
H15 |
109.713 |
|
H7 |
C1 |
H8 |
107.667 |
|
H7 |
C1 |
H9 |
107.763 |
|
H8 |
C1 |
H9 |
106.252 |
|
H12 |
C4 |
H13 |
106.022 |
|
H14 |
C5 |
H16 |
94.012 |
|
H16 |
C6 |
H17 |
107.672 |
|
H16 |
C6 |
H18 |
107.631 |
|
H17 |
C6 |
H18 |
107.419 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.