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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
HF/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.1919 |
0.2239 |
-0.1614 |
|
-3.1931 |
0.2357 |
-0.1138 |
| C2 |
1.7900 |
-0.3599 |
-0.2299 |
|
-1.7888 |
-0.3185 |
-0.2918 |
| C3 |
0.7594 |
0.0889 |
0.4443 |
|
-0.7590 |
0.0006 |
0.4537 |
| C4 |
-0.6463 |
-0.4946 |
0.3730 |
|
0.6490 |
-0.5528 |
0.2731 |
| C5 |
-1.6807 |
0.5337 |
-0.1485 |
|
1.6782 |
0.5597 |
-0.0472 |
| C6 |
-3.1067 |
-0.0482 |
-0.2043 |
|
3.1065 |
0.0050 |
-0.2124 |
| H7 |
3.2288 |
1.0682 |
0.5198 |
|
-3.2324 |
0.9372 |
0.7135 |
| H8 |
3.9039 |
-0.5248 |
0.1802 |
|
-3.9013 |
-0.5669 |
0.0819 |
| H9 |
3.5164 |
0.5604 |
-1.1440 |
|
-3.5207 |
0.7491 |
-1.0157 |
| H10 |
1.6741 |
-1.2097 |
-0.8938 |
|
-1.6704 |
-1.0282 |
-1.1033 |
| H11 |
0.8749 |
0.9397 |
1.1067 |
|
-0.8770 |
0.7116 |
1.2640 |
| H12 |
-0.9515 |
-0.8256 |
1.3661 |
|
0.9573 |
-1.0627 |
1.1863 |
| H13 |
-0.6463 |
-1.3683 |
-0.2750 |
|
0.6517 |
-1.2896 |
-0.5272 |
| H14 |
-1.3867 |
0.8659 |
-1.1425 |
|
1.3811 |
1.0710 |
-0.9610 |
| H15 |
-1.6732 |
1.4088 |
0.4988 |
|
1.6680 |
1.2979 |
0.7527 |
| H16 |
-3.8080 |
0.6953 |
-0.5718 |
|
3.8041 |
0.8074 |
-0.4345 |
| H17 |
-3.1454 |
-0.9085 |
-0.8660 |
|
3.1478 |
-0.7158 |
-1.0236 |
| H18 |
-3.4320 |
-0.3643 |
0.7824 |
|
3.4348 |
-0.4890 |
0.6974 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5202 |
2.5104 |
3.9412 |
4.8825 |
6.3046 |
1.0854 |
1.0882 |
1.0882 |
2.2125 |
2.7366 |
4.5390 |
4.1569 |
4.7264 |
5.0507 |
7.0278 |
6.4761 |
6.7165 |
| C2 |
1.5202 |
|
1.3107 |
2.5133 |
3.5848 |
4.9066 |
2.1614 |
2.1597 |
2.1595 |
1.0845 |
2.0768 |
3.2062 |
2.6371 |
3.5252 |
3.9564 |
5.7068 |
5.0064 |
5.3191 |
| C3 |
2.5104 |
1.3107 |
|
1.5236 |
2.5502 |
3.9225 |
2.6575 |
3.2147 |
3.2165 |
2.0768 |
1.0845 |
2.1479 |
2.1487 |
2.7798 |
2.7682 |
4.7182 |
4.2378 |
4.2293 |
| C4 |
3.9412 |
2.5133 |
1.5236 |
|
1.5490 |
2.5664 |
4.1809 |
4.5544 |
4.5544 |
2.7387 |
2.2157 |
1.0904 |
1.0878 |
2.1670 |
2.1664 |
3.5079 |
2.8200 |
2.8186 |
| C5 |
4.8825 |
3.5848 |
2.5502 |
1.5490 |
|
1.5411 |
4.9835 |
5.6936 |
5.2917 |
3.8535 |
2.8760 |
2.1618 |
2.1688 |
1.0885 |
1.0885 |
2.1750 |
2.1772 |
2.1771 |
| C6 |
6.3046 |
4.9066 |
3.9225 |
2.5664 |
1.5411 |
| 6.4737 |
7.0373 |
6.7171 |
4.9679 |
4.3067 |
2.7776 |
2.7931 |
2.1620 |
2.1615 |
1.0861 |
1.0860 |
1.0860 |
| H7 |
1.0854 |
2.1614 |
2.6575 |
4.1809 |
4.9835 |
6.4737 |
| 1.7631 |
1.7631 |
3.0990 |
2.4294 |
4.6666 |
4.6459 |
4.9098 |
4.9138 |
7.1307 |
6.8160 |
6.8181 |
| H8 |
1.0882 |
2.1597 |
3.2147 |
4.5544 |
5.6936 |
7.0373 |
1.7631 |
| 1.7554 |
2.5680 |
3.4897 |
5.0072 |
4.6501 |
5.6280 |
5.9114 |
7.8440 |
7.1369 |
7.3623 |
| H9 |
1.0882 |
2.1595 |
3.2165 |
4.5544 |
5.2917 |
6.7171 |
1.7631 |
1.7554 |
| 2.5671 |
3.4910 |
5.3089 |
4.6694 |
4.9126 |
5.5092 |
7.3480 |
6.8275 |
7.2695 |
| H10 |
2.2125 |
1.0845 |
2.0768 |
2.7387 |
3.8535 |
4.9679 |
3.0990 |
2.5680 |
2.5671 |
| 3.0431 |
3.4855 |
2.4067 |
3.7066 |
4.4722 |
5.8126 |
4.8290 |
5.4402 |
| H11 |
2.7366 |
2.0768 |
1.0845 |
2.2157 |
2.8760 |
4.3067 |
2.4294 |
3.4897 |
3.4910 |
3.0431 |
| 2.5533 |
3.0903 |
3.1904 |
2.6613 |
4.9806 |
4.8446 |
4.5116 |
| H12 |
4.5390 |
3.2062 |
2.1479 |
1.0904 |
2.1618 |
2.7776 |
4.6666 |
5.0072 |
5.3089 |
3.4855 |
2.5533 |
| 1.7552 |
3.0567 |
2.5031 |
3.7720 |
3.1308 |
2.5896 |
| H13 |
4.1569 |
2.6371 |
2.1487 |
1.0878 |
2.1688 |
2.7931 |
4.6459 |
4.6501 |
4.6694 |
2.4067 |
3.0903 |
1.7552 |
| 2.5085 |
3.0604 |
3.7872 |
2.6089 |
3.1442 |
| H14 |
4.7264 |
3.5252 |
2.7798 |
2.1670 |
1.0885 |
2.1620 |
4.9098 |
5.6280 |
4.9126 |
3.7066 |
3.1904 |
3.0567 |
2.5085 |
| 1.7523 |
2.4935 |
2.5136 |
3.0662 |
| H15 |
5.0507 |
3.9564 |
2.7682 |
2.1664 |
1.0885 |
2.1615 |
4.9138 |
5.9114 |
5.5092 |
4.4722 |
2.6613 |
2.5031 |
3.0604 |
1.7523 |
| 2.4925 |
3.0660 |
2.5135 |
| H16 |
7.0278 |
5.7068 |
4.7182 |
3.5079 |
2.1750 |
1.0861 |
7.1307 |
7.8440 |
7.3480 |
5.8126 |
4.9806 |
3.7720 |
3.7872 |
2.4935 |
2.4925 |
| 1.7600 |
1.7601 |
| H17 |
6.4761 |
5.0064 |
4.2378 |
2.8200 |
2.1772 |
1.0860 |
6.8160 |
7.1369 |
6.8275 |
4.8290 |
4.8446 |
3.1308 |
2.6089 |
2.5136 |
3.0660 |
1.7600 |
| 1.7594 |
| H18 |
6.7165 |
5.3191 |
4.2293 |
2.8186 |
2.1771 |
1.0860 |
6.8181 |
7.3623 |
7.2695 |
5.4402 |
4.5116 |
2.5896 |
3.1442 |
3.0662 |
2.5135 |
1.7601 |
1.7594 |
|
Maximum atom distance is 7.8440Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.778 |
|
C2 |
C3 |
C4 |
124.765 |
|
C3 |
C4 |
C5 |
112.190 |
|
C4 |
C5 |
C6 |
112.301 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
115.278 |
|
C2 |
C1 |
H7 |
110.999 |
|
C2 |
C1 |
H8 |
110.695 |
|
C2 |
C1 |
H9 |
110.678 |
|
C2 |
C3 |
H11 |
119.943 |
|
C3 |
C2 |
H10 |
119.944 |
|
C3 |
C4 |
H12 |
109.386 |
|
C3 |
C4 |
H13 |
109.600 |
|
C4 |
C3 |
H11 |
115.291 |
|
C4 |
C5 |
H14 |
109.249 |
|
C4 |
C5 |
H15 |
109.200 |
|
C5 |
C4 |
H12 |
108.736 |
|
C5 |
C4 |
H13 |
109.430 |
|
C5 |
C6 |
H16 |
110.565 |
|
C5 |
C6 |
H17 |
110.743 |
|
C5 |
C6 |
H18 |
110.738 |
|
C6 |
C5 |
H14 |
109.396 |
|
C6 |
C5 |
H15 |
109.358 |
|
H7 |
C1 |
H8 |
108.417 |
|
H7 |
C1 |
H9 |
108.415 |
|
H8 |
C1 |
H9 |
107.524 |
|
H12 |
C4 |
H13 |
107.376 |
|
H14 |
C5 |
H15 |
107.204 |
|
H16 |
C6 |
H17 |
108.248 |
|
H16 |
C6 |
H18 |
108.256 |
|
H17 |
C6 |
H18 |
108.196 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.