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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
B1B95/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0934 |
-0.1574 |
-0.4450 |
|
-3.0923 |
-0.1083 |
0.4668 |
| C2 |
2.0561 |
-0.2254 |
0.3842 |
|
-2.0564 |
-0.2726 |
-0.3505 |
| C3 |
0.7768 |
0.5886 |
0.2413 |
|
-0.7783 |
0.5546 |
-0.3078 |
| C4 |
-0.4762 |
-0.3150 |
0.0838 |
|
0.4766 |
-0.3220 |
-0.0468 |
| C5 |
-1.7799 |
0.5112 |
-0.0259 |
|
1.7790 |
0.5134 |
-0.0385 |
| C6 |
-3.0286 |
-0.3829 |
-0.1745 |
|
3.0296 |
-0.3548 |
0.2125 |
| H7 |
3.0978 |
0.5127 |
-1.3089 |
|
-3.0963 |
0.6595 |
1.2452 |
| H8 |
3.9902 |
-0.7653 |
-0.3010 |
|
-3.9883 |
-0.7305 |
0.3978 |
| H9 |
2.0854 |
-0.9111 |
1.2405 |
|
-2.0861 |
-1.0551 |
-1.1195 |
| H10 |
0.6443 |
1.2202 |
1.1356 |
|
-0.6486 |
1.0759 |
-1.2710 |
| H11 |
0.8608 |
1.2582 |
-0.6267 |
|
-0.8619 |
1.3223 |
0.4748 |
| H12 |
-0.3628 |
-0.9413 |
-0.8134 |
|
0.3660 |
-0.8376 |
0.9186 |
| H13 |
-0.5448 |
-0.9928 |
0.9477 |
|
0.5448 |
-1.0974 |
-0.8244 |
| H14 |
-1.8852 |
1.1414 |
0.8698 |
|
1.8816 |
1.0332 |
-1.0029 |
| H15 |
-1.7086 |
1.1871 |
-0.8910 |
|
1.7081 |
1.2871 |
0.7405 |
| H16 |
-3.9360 |
0.2289 |
-0.2523 |
|
3.9360 |
0.2634 |
0.2154 |
| H17 |
-2.9556 |
-1.0050 |
-1.0752 |
|
2.9594 |
-0.8657 |
1.1808 |
| H18 |
-3.1356 |
-1.0473 |
0.6919 |
|
3.1362 |
-1.1171 |
-0.5692 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3297 |
2.5287 |
3.6120 |
4.9368 |
6.1321 |
1.0934 |
1.0930 |
2.1036 |
3.2240 |
2.6498 |
3.5631 |
3.9842 |
5.3106 |
5.0066 |
7.0426 |
6.1405 |
6.3941 |
| C2 |
1.3297 |
|
1.5231 |
2.5516 |
3.9276 |
5.1178 |
2.1205 |
2.1217 |
1.0975 |
2.1558 |
2.1568 |
2.7925 |
2.7697 |
4.1998 |
4.2184 |
6.0429 |
5.2778 |
5.2654 |
| C3 |
2.5287 |
1.5231 |
|
1.5528 |
2.5718 |
3.9494 |
2.7922 |
3.5289 |
2.2271 |
1.1028 |
1.0995 |
2.1798 |
2.1786 |
2.7905 |
2.7960 |
4.7522 |
4.2666 |
4.2645 |
| C4 |
3.6120 |
2.5516 |
1.5528 |
|
1.5474 |
2.5664 |
3.9241 |
4.5055 |
2.8732 |
2.1722 |
2.1834 |
1.1000 |
1.1002 |
2.1736 |
2.1739 |
3.5184 |
2.8226 |
2.8246 |
| C5 |
4.9368 |
3.9276 |
2.5718 |
1.5474 |
|
1.5429 |
5.0437 |
5.9161 |
4.3090 |
2.7800 |
2.8093 |
2.1767 |
2.1761 |
1.1003 |
1.1002 |
2.1862 |
2.1868 |
2.1868 |
| C6 |
6.1321 |
5.1178 |
3.9494 |
2.5664 |
1.5429 |
| 6.2946 |
7.0304 |
5.3324 |
4.2162 |
4.2456 |
2.7976 |
2.7930 |
2.1729 |
2.1727 |
1.0971 |
1.0971 |
1.0971 |
| H7 |
1.0934 |
2.1205 |
2.7922 |
3.9241 |
5.0437 |
6.2946 |
| 1.8563 |
3.0906 |
3.5350 |
2.4547 |
3.7862 |
4.5418 |
5.4747 |
4.8715 |
7.1184 |
6.2452 |
6.7300 |
| H8 |
1.0930 |
2.1217 |
3.5289 |
4.5055 |
5.9161 |
7.0304 |
1.8563 |
| 2.4548 |
4.1475 |
3.7409 |
4.3866 |
4.7093 |
6.2871 |
6.0528 |
7.9885 |
6.9930 |
7.2002 |
| H9 |
2.1036 |
1.0975 |
2.2271 |
2.8732 |
4.3090 |
5.3324 |
3.0906 |
2.4548 |
| 2.5749 |
3.1132 |
3.1959 |
2.6477 |
4.4851 |
4.8312 |
6.3076 |
5.5483 |
5.2515 |
| H10 |
3.2240 |
2.1558 |
1.1028 |
2.1722 |
2.7800 |
4.2162 |
3.5350 |
4.1475 |
2.5749 |
| 1.7759 |
3.0797 |
2.5192 |
2.5446 |
3.1056 |
4.8875 |
4.7747 |
4.4301 |
| H11 |
2.6498 |
2.1568 |
1.0995 |
2.1834 |
2.8093 |
4.2456 |
2.4547 |
3.7409 |
3.1132 |
1.7759 |
| 2.5238 |
3.0857 |
3.1295 |
2.5839 |
4.9202 |
4.4596 |
4.7984 |
| H12 |
3.5631 |
2.7925 |
2.1798 |
1.1000 |
2.1767 |
2.7976 |
3.7862 |
4.3866 |
3.1959 |
3.0797 |
2.5238 |
| 1.7713 |
3.0804 |
2.5194 |
3.8015 |
2.6068 |
3.1568 |
| H13 |
3.9842 |
2.7697 |
2.1786 |
1.1002 |
2.1761 |
2.7930 |
4.5418 |
4.7093 |
2.6477 |
2.5192 |
3.0857 |
1.7713 |
| 2.5215 |
3.0802 |
3.7990 |
3.1471 |
2.6040 |
| H14 |
5.3106 |
4.1998 |
2.7905 |
2.1736 |
1.1003 |
2.1729 |
5.4747 |
6.2871 |
4.4851 |
2.5446 |
3.1295 |
3.0804 |
2.5215 |
| 1.7702 |
2.5095 |
3.0880 |
2.5270 |
| H15 |
5.0066 |
4.2184 |
2.7960 |
2.1739 |
1.1002 |
2.1727 |
4.8715 |
6.0528 |
4.8312 |
3.1056 |
2.5839 |
2.5194 |
3.0802 |
1.7702 |
| 2.5075 |
2.5287 |
3.0878 |
| H16 |
7.0426 |
6.0429 |
4.7522 |
3.5184 |
2.1862 |
1.0971 |
7.1184 |
7.9885 |
6.3076 |
4.8875 |
4.9202 |
3.8015 |
3.7990 |
2.5095 |
2.5075 |
| 1.7778 |
1.7779 |
| H17 |
6.1405 |
5.2778 |
4.2666 |
2.8226 |
2.1868 |
1.0971 |
6.2452 |
6.9930 |
5.5483 |
4.7747 |
4.4596 |
2.6068 |
3.1471 |
3.0880 |
2.5287 |
1.7778 |
| 1.7767 |
| H18 |
6.3941 |
5.2654 |
4.2645 |
2.8246 |
2.1868 |
1.0971 |
6.7300 |
7.2002 |
5.2515 |
4.4301 |
4.7984 |
3.1568 |
2.6040 |
2.5270 |
3.0878 |
1.7779 |
1.7767 |
|
Maximum atom distance is 7.9885Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.712 |
|
C2 |
C3 |
C4 |
112.104 |
|
C3 |
C4 |
C5 |
112.107 |
|
C4 |
C5 |
C6 |
112.290 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.848 |
|
C2 |
C1 |
H7 |
121.818 |
|
C2 |
C1 |
H8 |
121.974 |
|
C2 |
C3 |
H10 |
109.325 |
|
C2 |
C3 |
H11 |
109.595 |
|
C3 |
C2 |
H9 |
115.439 |
|
C3 |
C4 |
H12 |
109.322 |
|
C3 |
C4 |
H13 |
109.218 |
|
C4 |
C3 |
H10 |
108.577 |
|
C4 |
C3 |
H11 |
109.632 |
|
C4 |
C5 |
H14 |
109.193 |
|
C4 |
C5 |
H15 |
109.219 |
|
C5 |
C4 |
H12 |
109.449 |
|
C5 |
C4 |
H13 |
109.393 |
|
C5 |
C6 |
H16 |
110.673 |
|
C5 |
C6 |
H17 |
110.720 |
|
C5 |
C6 |
H18 |
110.721 |
|
C6 |
C5 |
H14 |
109.443 |
|
C6 |
C5 |
H15 |
109.437 |
|
H7 |
C1 |
H8 |
116.208 |
|
H10 |
C3 |
H11 |
107.491 |
|
H12 |
C4 |
H13 |
107.228 |
|
H14 |
C5 |
H15 |
107.121 |
|
H16 |
C6 |
H17 |
108.239 |
|
H16 |
C6 |
H18 |
108.244 |
|
H17 |
C6 |
H18 |
108.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.