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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 (hex-1-ene)
1A' CS
1910171554
InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 INChIKey=LIKMAJRDDDTEIG-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.1245 |
-0.1757 |
-0.4395 |
|
-3.1233 |
-0.1290 |
0.4632 |
| C2 |
2.0560 |
-0.2082 |
0.4048 |
|
-2.0564 |
-0.2566 |
-0.3740 |
| C3 |
0.7800 |
0.5940 |
0.2124 |
|
-0.7815 |
0.5644 |
-0.2777 |
| C4 |
-0.4799 |
-0.3057 |
0.0737 |
|
0.4803 |
-0.3113 |
-0.0391 |
| C5 |
-1.7926 |
0.5105 |
-0.0205 |
|
1.7917 |
0.5124 |
-0.0420 |
| C6 |
-3.0434 |
-0.3902 |
-0.1668 |
|
3.0444 |
-0.3636 |
0.2043 |
| H7 |
3.1307 |
0.4594 |
-1.3332 |
|
-3.1290 |
0.6046 |
1.2780 |
| H8 |
4.0190 |
-0.7826 |
-0.2535 |
|
-4.0171 |
-0.7548 |
0.3501 |
| H9 |
2.0951 |
-0.8640 |
1.2855 |
|
-2.0960 |
-1.0094 |
-1.1734 |
| H10 |
0.6349 |
1.2601 |
1.0868 |
|
-0.6392 |
1.1258 |
-1.2231 |
| H11 |
0.8798 |
1.2449 |
-0.6739 |
|
-0.8808 |
1.3127 |
0.5281 |
| H12 |
-0.3724 |
-0.9426 |
-0.8246 |
|
0.3757 |
-0.8410 |
0.9267 |
| H13 |
-0.5349 |
-0.9939 |
0.9391 |
|
0.5350 |
-1.0944 |
-0.8198 |
| H14 |
-1.8953 |
1.1418 |
0.8826 |
|
1.8915 |
1.0358 |
-1.0119 |
| H15 |
-1.7325 |
1.2036 |
-0.8807 |
|
1.7319 |
1.2996 |
0.7329 |
| H16 |
-3.9680 |
0.2101 |
-0.2332 |
|
3.9680 |
0.2419 |
0.1993 |
| H17 |
-2.9793 |
-1.0136 |
-1.0773 |
|
2.9832 |
-0.8783 |
1.1805 |
| H18 |
-3.1445 |
-1.0715 |
0.6976 |
|
3.1451 |
-1.1396 |
-0.5763 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3622 |
2.5523 |
3.6430 |
4.9823 |
6.1776 |
1.0964 |
1.0969 |
2.1234 |
3.2541 |
2.6668 |
3.6006 |
3.9952 |
5.3555 |
5.0683 |
7.1059 |
6.1940 |
6.4339 |
| C2 |
1.3622 |
|
1.5195 |
2.5593 |
3.9381 |
5.1346 |
2.1498 |
2.1487 |
1.0987 |
2.1542 |
2.1584 |
2.8192 |
2.7597 |
4.2028 |
4.2425 |
6.0721 |
5.3104 |
5.2798 |
| C3 |
2.5523 |
1.5195 |
|
1.5544 |
2.5844 |
3.9662 |
2.8166 |
3.5502 |
2.2376 |
1.1087 |
1.1041 |
2.1828 |
2.1860 |
2.8118 |
2.8070 |
4.7843 |
4.2872 |
4.2908 |
| C4 |
3.6430 |
2.5593 |
1.5544 |
|
1.5486 |
2.5762 |
3.9498 |
4.5360 |
2.9002 |
2.1727 |
2.1936 |
1.1064 |
1.1071 |
2.1801 |
2.1813 |
3.5394 |
2.8413 |
2.8418 |
| C5 |
4.9823 |
3.9381 |
2.5844 |
1.5486 |
|
1.5484 |
5.0955 |
5.9583 |
4.3254 |
2.7714 |
2.8474 |
2.1852 |
2.1831 |
1.1067 |
1.1063 |
2.2064 |
2.2018 |
2.2014 |
| C6 |
6.1776 |
5.1346 |
3.9662 |
2.5762 |
1.5484 |
| 6.3405 |
7.0739 |
5.3608 |
4.2220 |
4.2804 |
2.8057 |
2.8072 |
2.1833 |
2.1837 |
1.1044 |
1.1053 |
1.1053 |
| H7 |
1.0964 |
2.1498 |
2.8166 |
3.9498 |
5.0955 |
6.3405 |
| 1.8702 |
3.1115 |
3.5674 |
2.4735 |
3.8074 |
4.5511 |
5.5350 |
4.9406 |
7.1877 |
6.2903 |
6.7710 |
| H8 |
1.0969 |
2.1487 |
3.5502 |
4.5360 |
5.9583 |
7.0739 |
1.8702 |
| 2.4651 |
4.1739 |
3.7606 |
4.4313 |
4.7123 |
6.3224 |
6.1171 |
8.0485 |
7.0505 |
7.2321 |
| H9 |
2.1234 |
1.0987 |
2.2376 |
2.9002 |
4.3254 |
5.3608 |
3.1115 |
2.4651 |
| 2.5852 |
3.1247 |
3.2477 |
2.6560 |
4.4843 |
4.8599 |
6.3421 |
5.5996 |
5.2766 |
| H10 |
3.2541 |
2.1542 |
1.1087 |
2.1727 |
2.7714 |
4.2220 |
3.5674 |
4.1739 |
2.5852 |
| 1.7777 |
3.0854 |
2.5437 |
2.5411 |
3.0788 |
4.9022 |
4.7870 |
4.4577 |
| H11 |
2.6668 |
2.1584 |
1.1041 |
2.1936 |
2.8474 |
4.2804 |
2.4735 |
3.7606 |
3.1247 |
1.7777 |
| 2.5250 |
3.1009 |
3.1834 |
2.6208 |
4.9765 |
4.4896 |
4.8416 |
| H12 |
3.6006 |
2.8192 |
2.1828 |
1.1064 |
2.1852 |
2.8057 |
3.8074 |
4.4313 |
3.2477 |
3.0854 |
2.5250 |
| 1.7719 |
3.0949 |
2.5416 |
3.8219 |
2.6201 |
3.1651 |
| H13 |
3.9952 |
2.7597 |
2.1860 |
1.1071 |
2.1831 |
2.8072 |
4.5511 |
4.7123 |
2.6560 |
2.5437 |
3.1009 |
1.7719 |
| 2.5328 |
3.0944 |
3.8223 |
3.1688 |
2.6218 |
| H14 |
5.3555 |
4.2028 |
2.8118 |
2.1801 |
1.1067 |
2.1833 |
5.5350 |
6.3224 |
4.4843 |
2.5411 |
3.1834 |
3.0949 |
2.5328 |
| 1.7719 |
2.5317 |
3.1084 |
2.5483 |
| H15 |
5.0683 |
4.2425 |
2.8070 |
2.1813 |
1.1063 |
2.1837 |
4.9406 |
6.1171 |
4.8599 |
3.0788 |
2.6208 |
2.5416 |
3.0944 |
1.7719 |
| 2.5305 |
2.5513 |
3.1082 |
| H16 |
7.1059 |
6.0721 |
4.7843 |
3.5394 |
2.2064 |
1.1044 |
7.1877 |
8.0485 |
6.3421 |
4.9022 |
4.9765 |
3.8219 |
3.8223 |
2.5317 |
2.5305 |
| 1.7853 |
1.7853 |
| H17 |
6.1940 |
5.3104 |
4.2872 |
2.8413 |
2.2018 |
1.1053 |
6.2903 |
7.0505 |
5.5996 |
4.7870 |
4.4896 |
2.6201 |
3.1688 |
3.1084 |
2.5513 |
1.7853 |
| 1.7835 |
| H18 |
6.4339 |
5.2798 |
4.2908 |
2.8418 |
2.2014 |
1.1053 |
6.7710 |
7.2321 |
5.2766 |
4.4577 |
4.8416 |
3.1651 |
2.6218 |
2.5483 |
3.1082 |
1.7853 |
1.7835 |
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Maximum atom distance is 8.0485Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.584 |
|
C2 |
C3 |
C4 |
112.729 |
|
C3 |
C4 |
C5 |
112.794 |
|
C4 |
C5 |
C6 |
112.577 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.890 |
|
C2 |
C1 |
H7 |
121.567 |
|
C2 |
C1 |
H8 |
121.425 |
|
C2 |
C3 |
H10 |
109.099 |
|
C2 |
C3 |
H11 |
109.691 |
|
C3 |
C2 |
H9 |
116.520 |
|
C3 |
C4 |
H12 |
109.081 |
|
C3 |
C4 |
H13 |
109.292 |
|
C4 |
C3 |
H10 |
108.181 |
|
C4 |
C3 |
H11 |
110.049 |
|
C4 |
C5 |
H14 |
109.247 |
|
C4 |
C5 |
H15 |
109.362 |
|
C5 |
C4 |
H12 |
109.655 |
|
C5 |
C4 |
H13 |
109.458 |
|
C5 |
C6 |
H16 |
111.453 |
|
C5 |
C6 |
H17 |
111.044 |
|
C5 |
C6 |
H18 |
111.011 |
|
C6 |
C5 |
H14 |
109.509 |
|
C6 |
C5 |
H15 |
109.564 |
|
H7 |
C1 |
H8 |
117.008 |
|
H10 |
C3 |
H11 |
106.906 |
|
H12 |
C4 |
H13 |
106.354 |
|
H14 |
C5 |
H15 |
106.390 |
|
H16 |
C6 |
H17 |
107.795 |
|
H16 |
C6 |
H18 |
107.793 |
|
H17 |
C6 |
H18 |
107.573 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.