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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
CCSD=FULL/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0857 |
-0.1836 |
-0.4506 |
|
-3.0845 |
-0.1317 |
0.4763 |
| C2 |
2.0429 |
-0.2013 |
0.4006 |
|
-2.0434 |
-0.2514 |
-0.3687 |
| C3 |
0.7723 |
0.5960 |
0.2240 |
|
-0.7737 |
0.5632 |
-0.2932 |
| C4 |
-0.4743 |
-0.2962 |
0.0999 |
|
0.4746 |
-0.3054 |
-0.0641 |
| C5 |
-1.7754 |
0.5033 |
-0.0401 |
|
1.7746 |
0.5070 |
-0.0253 |
| C6 |
-3.0125 |
-0.3928 |
-0.1683 |
|
3.0135 |
-0.3651 |
0.2084 |
| H7 |
3.0771 |
0.4444 |
-1.3502 |
|
-3.0752 |
0.6012 |
1.2926 |
| H8 |
3.9795 |
-0.7920 |
-0.2747 |
|
-3.9776 |
-0.7583 |
0.3777 |
| H9 |
2.0912 |
-0.8470 |
1.2902 |
|
-2.0923 |
-1.0007 |
-1.1729 |
| H10 |
0.6410 |
1.2729 |
1.0917 |
|
-0.6452 |
1.1296 |
-1.2371 |
| H11 |
0.8612 |
1.2396 |
-0.6714 |
|
-0.8620 |
1.3109 |
0.5173 |
| H12 |
-0.3542 |
-0.9661 |
-0.7739 |
|
0.3573 |
-0.8641 |
0.8850 |
| H13 |
-0.5432 |
-0.9547 |
0.9888 |
|
0.5429 |
-1.0673 |
-0.8664 |
| H14 |
-1.8886 |
1.1707 |
0.8364 |
|
1.8850 |
1.0628 |
-0.9768 |
| H15 |
-1.7023 |
1.1646 |
-0.9254 |
|
1.7022 |
1.2711 |
0.7730 |
| H16 |
-3.9356 |
0.2042 |
-0.2683 |
|
3.9358 |
0.2409 |
0.2330 |
| H17 |
-2.9351 |
-1.0480 |
-1.0548 |
|
2.9389 |
-0.9076 |
1.1683 |
| H18 |
-3.1236 |
-1.0420 |
0.7191 |
|
3.1239 |
-1.1174 |
-0.5937 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3462 |
2.5328 |
3.6041 |
4.9266 |
6.1084 |
1.0971 |
1.0954 |
2.1118 |
3.2368 |
2.6500 |
3.5426 |
3.9795 |
5.3136 |
4.9968 |
7.0344 |
6.1125 |
6.3766 |
| C2 |
1.3462 |
|
1.5104 |
2.5369 |
3.9077 |
5.0909 |
2.1335 |
2.1343 |
1.1003 |
2.1485 |
2.1498 |
2.7768 |
2.7572 |
4.1867 |
4.2013 |
6.0295 |
5.2551 |
5.2442 |
| C3 |
2.5328 |
1.5104 |
|
1.5379 |
2.5630 |
3.9314 |
2.7952 |
3.5301 |
2.2268 |
1.1083 |
1.1063 |
2.1690 |
2.1726 |
2.7902 |
2.7871 |
4.7497 |
4.2524 |
4.2551 |
| C4 |
3.6041 |
2.5369 |
1.5379 |
|
1.5335 |
2.5542 |
3.9068 |
4.4969 |
2.8813 |
2.1655 |
2.1765 |
1.1076 |
1.1085 |
2.1666 |
2.1664 |
3.5166 |
2.8203 |
2.8211 |
| C5 |
4.9266 |
3.9077 |
2.5630 |
1.5335 |
|
1.5329 |
5.0266 |
5.9035 |
4.3062 |
2.7770 |
2.8094 |
2.1720 |
2.1686 |
1.1075 |
1.1074 |
2.1927 |
2.1866 |
2.1868 |
| C6 |
6.1084 |
5.0909 |
3.9314 |
2.5542 |
1.5329 |
| 6.2595 |
7.0042 |
5.3274 |
4.2083 |
4.2336 |
2.7861 |
2.7843 |
2.1719 |
2.1715 |
1.1039 |
1.1051 |
1.1051 |
| H7 |
1.0971 |
2.1335 |
2.7952 |
3.9068 |
5.0266 |
6.2595 |
| 1.8707 |
3.1002 |
3.5473 |
2.4501 |
3.7543 |
4.5316 |
5.4742 |
4.8520 |
7.0997 |
6.2017 |
6.7038 |
| H8 |
1.0954 |
2.1343 |
3.5301 |
4.4969 |
5.9035 |
7.0042 |
1.8707 |
| 2.4531 |
4.1565 |
3.7428 |
4.3658 |
4.6987 |
6.2865 |
6.0444 |
7.9775 |
6.9632 |
7.1767 |
| H9 |
2.1118 |
1.1003 |
2.2268 |
2.8813 |
4.3062 |
5.3274 |
3.1002 |
2.4531 |
| 2.5761 |
3.1168 |
3.2022 |
2.6538 |
4.4850 |
4.8317 |
6.3131 |
5.5500 |
5.2496 |
| H10 |
3.2368 |
2.1485 |
1.1083 |
2.1655 |
2.7770 |
4.2083 |
3.5473 |
4.1565 |
2.5761 |
| 1.7771 |
3.0795 |
2.5249 |
2.5444 |
3.0937 |
4.8925 |
4.7731 |
4.4350 |
| H11 |
2.6500 |
2.1498 |
1.1063 |
2.1765 |
2.8094 |
4.2336 |
2.4501 |
3.7428 |
3.1168 |
1.7771 |
| 2.5205 |
3.0894 |
3.1368 |
2.5772 |
4.9238 |
4.4488 |
4.7978 |
| H12 |
3.5426 |
2.7768 |
2.1690 |
1.1076 |
2.1720 |
2.7861 |
3.7543 |
4.3658 |
3.2022 |
3.0795 |
2.5205 |
| 1.7729 |
3.0843 |
2.5259 |
3.8015 |
2.5975 |
3.1472 |
| H13 |
3.9795 |
2.7572 |
2.1726 |
1.1085 |
2.1686 |
2.7843 |
4.5316 |
4.6987 |
2.6538 |
2.5249 |
3.0894 |
1.7729 |
| 2.5200 |
3.0821 |
3.7989 |
3.1474 |
2.5959 |
| H14 |
5.3136 |
4.1867 |
2.7902 |
2.1666 |
1.1075 |
2.1719 |
5.4742 |
6.2865 |
4.4850 |
2.5444 |
3.1368 |
3.0843 |
2.5200 |
| 1.7716 |
2.5189 |
3.0975 |
2.5367 |
| H15 |
4.9968 |
4.2013 |
2.7871 |
2.1664 |
1.1074 |
2.1715 |
4.8520 |
6.0444 |
4.8317 |
3.0937 |
2.5772 |
2.5259 |
3.0821 |
1.7716 |
| 2.5183 |
2.5362 |
3.0974 |
| H16 |
7.0344 |
6.0295 |
4.7497 |
3.5166 |
2.1927 |
1.1039 |
7.0997 |
7.9775 |
6.3131 |
4.8925 |
4.9238 |
3.8015 |
3.7989 |
2.5189 |
2.5183 |
| 1.7854 |
1.7853 |
| H17 |
6.1125 |
5.2551 |
4.2524 |
2.8203 |
2.1866 |
1.1051 |
6.2017 |
6.9632 |
5.5500 |
4.7731 |
4.4488 |
2.5975 |
3.1474 |
3.0975 |
2.5362 |
1.7854 |
| 1.7840 |
| H18 |
6.3766 |
5.2442 |
4.2551 |
2.8211 |
2.1868 |
1.1051 |
6.7038 |
7.1767 |
5.2496 |
4.4350 |
4.7978 |
3.1472 |
2.5959 |
2.5367 |
3.0974 |
1.7853 |
1.7840 |
|
Maximum atom distance is 7.9775Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.805 |
|
C2 |
C3 |
C4 |
112.649 |
|
C3 |
C4 |
C5 |
113.119 |
|
C4 |
C5 |
C6 |
112.806 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.009 |
|
C2 |
C1 |
H7 |
121.322 |
|
C2 |
C1 |
H8 |
121.545 |
|
C2 |
C3 |
H10 |
109.300 |
|
C2 |
C3 |
H11 |
109.516 |
|
C3 |
C2 |
H9 |
116.180 |
|
C3 |
C4 |
H12 |
109.065 |
|
C3 |
C4 |
H13 |
109.291 |
|
C4 |
C3 |
H10 |
108.750 |
|
C4 |
C3 |
H11 |
109.716 |
|
C4 |
C5 |
H14 |
109.185 |
|
C4 |
C5 |
H15 |
109.167 |
|
C5 |
C4 |
H12 |
109.592 |
|
C5 |
C4 |
H13 |
109.279 |
|
C5 |
C6 |
H16 |
111.486 |
|
C5 |
C6 |
H17 |
110.925 |
|
C5 |
C6 |
H18 |
110.938 |
|
C6 |
C5 |
H14 |
109.632 |
|
C6 |
C5 |
H15 |
109.603 |
|
H7 |
C1 |
H8 |
117.132 |
|
H10 |
C3 |
H11 |
106.731 |
|
H12 |
C4 |
H13 |
106.265 |
|
H14 |
C5 |
H15 |
106.235 |
|
H16 |
C6 |
H17 |
107.851 |
|
H16 |
C6 |
H18 |
107.841 |
|
H17 |
C6 |
H18 |
107.637 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.