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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-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
HF/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4587 |
0.9833 |
-0.0416 |
|
-2.4653 |
0.9675 |
-0.0128 |
| C2 |
2.0025 |
-0.4627 |
-0.1615 |
|
-1.9998 |
-0.4723 |
-0.1664 |
| C3 |
0.7827 |
-0.9697 |
0.1101 |
|
-0.7759 |
-0.9772 |
0.0903 |
| C4 |
-0.4538 |
-0.2252 |
0.5847 |
|
0.4570 |
-0.2353 |
0.5783 |
| C5 |
-1.5543 |
-0.1725 |
-0.4985 |
|
1.5539 |
-0.1508 |
-0.5065 |
| C6 |
-2.8448 |
0.4974 |
0.0100 |
|
2.8414 |
0.5160 |
0.0135 |
| H7 |
1.6665 |
1.6515 |
0.2883 |
|
-1.6765 |
1.6335 |
0.3300 |
| H8 |
3.2873 |
1.0616 |
0.6673 |
|
-3.2923 |
1.0243 |
0.7000 |
| H9 |
2.8257 |
1.3431 |
-1.0066 |
|
-2.8374 |
1.3464 |
-0.9684 |
| H10 |
2.7615 |
-1.1564 |
-0.5061 |
|
-2.7552 |
-1.1631 |
-0.5245 |
| H11 |
0.6470 |
-2.0349 |
-0.0455 |
|
-0.6336 |
-2.0376 |
-0.0895 |
| H12 |
-0.2081 |
0.7856 |
0.9059 |
|
0.2055 |
0.7665 |
0.9228 |
| H13 |
-0.8542 |
-0.7441 |
1.4607 |
|
0.8633 |
-0.7710 |
1.4413 |
| H14 |
-1.1750 |
0.3713 |
-1.3670 |
|
1.1686 |
0.4098 |
-1.3615 |
| H15 |
-1.7764 |
-1.1869 |
-0.8393 |
|
1.7819 |
-1.1558 |
-0.8706 |
| H16 |
-3.6070 |
0.5287 |
-0.7711 |
|
3.6012 |
0.5700 |
-0.7689 |
| H17 |
-3.2599 |
-0.0469 |
0.8622 |
|
3.2626 |
-0.0445 |
0.8520 |
| H18 |
-2.6533 |
1.5239 |
0.3324 |
|
2.6441 |
1.5338 |
0.3594 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5210 |
2.5781 |
3.2150 |
4.2010 |
5.3260 |
1.0877 |
1.0932 |
1.0933 |
2.2104 |
3.5202 |
2.8370 |
4.0270 |
3.9160 |
4.8252 |
6.1264 |
5.8806 |
5.1541 |
| C2 |
1.5210 |
|
1.3486 |
2.5781 |
3.5844 |
4.9444 |
2.1875 |
2.1589 |
2.1570 |
1.0845 |
2.0791 |
2.7539 |
3.2972 |
3.4993 |
3.9069 |
5.7289 |
5.3771 |
5.0859 |
| C3 |
2.5781 |
1.3486 |
|
1.5194 |
2.5431 |
3.9142 |
2.7720 |
3.2726 |
3.2818 |
2.0810 |
1.0850 |
2.1671 |
2.1341 |
2.7952 |
2.7381 |
4.7213 |
4.2142 |
4.2513 |
| C4 |
3.2150 |
2.5781 |
1.5194 |
|
1.5450 |
2.5630 |
2.8471 |
3.9571 |
3.9683 |
3.5207 |
2.2099 |
1.0888 |
1.0940 |
2.1646 |
2.1684 |
3.5142 |
2.8254 |
2.8215 |
| C5 |
4.2010 |
3.5844 |
2.5431 |
1.5450 |
|
1.5403 |
3.7841 |
5.1305 |
4.6625 |
4.4265 |
2.9188 |
2.1685 |
2.1577 |
1.0927 |
1.0929 |
2.1863 |
2.1855 |
2.1854 |
| C6 |
5.3260 |
4.9444 |
3.9142 |
2.5630 |
1.5403 |
| 4.6648 |
6.1929 |
5.8226 |
5.8678 |
4.3137 |
2.7996 |
2.7583 |
2.1680 |
2.1678 |
1.0919 |
1.0931 |
1.0929 |
| H7 |
1.0877 |
2.1875 |
2.7720 |
2.8471 |
3.7841 |
4.6648 |
| 1.7660 |
1.7652 |
3.1168 |
3.8393 |
2.1552 |
3.6698 |
3.5289 |
4.6024 |
5.4948 |
5.2425 |
4.3218 |
| H8 |
1.0932 |
2.1589 |
3.2726 |
3.9571 |
5.1305 |
6.1929 |
1.7660 |
| 1.7591 |
2.5637 |
4.1312 |
3.5143 |
4.5871 |
4.9525 |
5.7416 |
7.0629 |
6.6432 |
5.9679 |
| H9 |
1.0933 |
2.1570 |
3.2818 |
3.9683 |
4.6625 |
5.8226 |
1.7652 |
1.7591 |
| 2.5499 |
4.1329 |
3.6293 |
4.8975 |
4.1328 |
5.2544 |
6.4883 |
6.5161 |
5.6431 |
| H10 |
2.2104 |
1.0845 |
2.0810 |
3.5207 |
4.4265 |
5.8678 |
3.1168 |
2.5637 |
2.5499 |
| 2.3356 |
3.8189 |
4.1366 |
4.3095 |
4.5503 |
6.5930 |
6.2738 |
6.0998 |
| H11 |
3.5202 |
2.0791 |
1.0850 |
2.2099 |
2.9188 |
4.3137 |
3.8393 |
4.1312 |
4.1329 |
2.3356 |
| 3.0970 |
2.4877 |
3.2949 |
2.6874 |
5.0195 |
4.4766 |
4.8682 |
| H12 |
2.8370 |
2.7539 |
2.1671 |
1.0888 |
2.1685 |
2.7996 |
2.1552 |
3.5143 |
3.6293 |
3.8189 |
3.0970 |
| 1.7508 |
2.5046 |
3.0653 |
3.7989 |
3.1637 |
2.6178 |
| H13 |
4.0270 |
3.2972 |
2.1341 |
1.0940 |
2.1577 |
2.7583 |
3.6698 |
4.5871 |
4.8975 |
4.1366 |
2.4877 |
1.7508 |
| 3.0567 |
2.5173 |
3.7656 |
2.5753 |
3.1071 |
| H14 |
3.9160 |
3.4993 |
2.7952 |
2.1646 |
1.0927 |
2.1680 |
3.5289 |
4.9525 |
4.1328 |
4.3095 |
3.2949 |
2.5046 |
3.0567 |
| 1.7517 |
2.5089 |
3.0808 |
2.5302 |
| H15 |
4.8252 |
3.9069 |
2.7381 |
2.1684 |
1.0929 |
2.1678 |
4.6024 |
5.7416 |
5.2544 |
4.5503 |
2.6874 |
3.0653 |
2.5173 |
1.7517 |
| 2.5097 |
2.5289 |
3.0806 |
| H16 |
6.1264 |
5.7289 |
4.7213 |
3.5142 |
2.1863 |
1.0919 |
5.4948 |
7.0629 |
6.4883 |
6.5930 |
5.0195 |
3.7989 |
3.7656 |
2.5089 |
2.5097 |
| 1.7662 |
1.7658 |
| H17 |
5.8806 |
5.3771 |
4.2142 |
2.8254 |
2.1855 |
1.0931 |
5.2425 |
6.6432 |
6.5161 |
6.2738 |
4.4766 |
3.1637 |
2.5753 |
3.0808 |
2.5289 |
1.7662 |
| 1.7653 |
| H18 |
5.1541 |
5.0859 |
4.2513 |
2.8215 |
2.1854 |
1.0929 |
4.3218 |
5.9679 |
5.6431 |
6.0998 |
4.8682 |
2.6178 |
3.1071 |
2.5302 |
3.0806 |
1.7658 |
1.7653 |
|
Maximum atom distance is 7.0629Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.799 |
|
C2 |
C3 |
C4 |
127.934 |
|
C3 |
C4 |
C5 |
112.168 |
|
C4 |
C5 |
C6 |
112.339 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
115.036 |
|
C2 |
C1 |
H7 |
112.920 |
|
C2 |
C1 |
H8 |
110.272 |
|
C2 |
C1 |
H9 |
110.117 |
|
C2 |
C3 |
H11 |
116.957 |
|
C3 |
C2 |
H10 |
117.166 |
|
C3 |
C4 |
H12 |
111.310 |
|
C3 |
C4 |
H13 |
108.394 |
|
C4 |
C3 |
H11 |
115.094 |
|
C4 |
C5 |
H14 |
109.092 |
|
C4 |
C5 |
H15 |
109.371 |
|
C5 |
C4 |
H12 |
109.625 |
|
C5 |
C4 |
H13 |
108.479 |
|
C5 |
C6 |
H16 |
111.170 |
|
C5 |
C6 |
H17 |
111.043 |
|
C5 |
C6 |
H18 |
111.043 |
|
C6 |
C5 |
H14 |
109.680 |
|
C6 |
C5 |
H15 |
109.648 |
|
H7 |
C1 |
H8 |
108.139 |
|
H7 |
C1 |
H9 |
108.066 |
|
H8 |
C1 |
H9 |
107.125 |
|
H12 |
C4 |
H13 |
106.664 |
|
H14 |
C5 |
H16 |
93.850 |
|
H16 |
C6 |
H17 |
107.871 |
|
H16 |
C6 |
H18 |
107.843 |
|
H17 |
C6 |
H18 |
107.716 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.