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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/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.1137 |
-0.1651 |
-0.4483 |
|
-3.1126 |
-0.1165 |
0.4708 |
| C2 |
2.0738 |
-0.2223 |
0.3889 |
|
-2.0741 |
-0.2694 |
-0.3560 |
| C3 |
0.7848 |
0.5974 |
0.2389 |
|
-0.7863 |
0.5642 |
-0.3054 |
| C4 |
-0.4787 |
-0.3162 |
0.0880 |
|
0.4791 |
-0.3236 |
-0.0515 |
| C5 |
-1.7941 |
0.5151 |
-0.0312 |
|
1.7932 |
0.5180 |
-0.0328 |
| C6 |
-3.0526 |
-0.3888 |
-0.1723 |
|
3.0536 |
-0.3613 |
0.2103 |
| H7 |
3.1171 |
0.4960 |
-1.3234 |
|
-3.1156 |
0.6423 |
1.2627 |
| H8 |
4.0129 |
-0.7742 |
-0.2988 |
|
-4.0110 |
-0.7403 |
0.3953 |
| H9 |
2.1045 |
-0.8992 |
1.2566 |
|
-2.1052 |
-1.0430 |
-1.1387 |
| H10 |
0.6524 |
1.2377 |
1.1318 |
|
-0.6566 |
1.0960 |
-1.2672 |
| H11 |
0.8679 |
1.2615 |
-0.6383 |
|
-0.8690 |
1.3261 |
0.4884 |
| H12 |
-0.3636 |
-0.9521 |
-0.8069 |
|
0.3668 |
-0.8508 |
0.9119 |
| H13 |
-0.5474 |
-0.9874 |
0.9620 |
|
0.5474 |
-1.0921 |
-0.8412 |
| H14 |
-1.9013 |
1.1554 |
0.8619 |
|
1.8976 |
1.0498 |
-0.9948 |
| H15 |
-1.7235 |
1.1839 |
-0.9067 |
|
1.7230 |
1.2844 |
0.7588 |
| H16 |
-3.9623 |
0.2256 |
-0.2560 |
|
3.9624 |
0.2601 |
0.2199 |
| H17 |
-2.9788 |
-1.0210 |
-1.0704 |
|
2.9826 |
-0.8844 |
1.1763 |
| H18 |
-3.1593 |
-1.0466 |
0.7040 |
|
3.1598 |
-1.1167 |
-0.5833 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3363 |
2.5451 |
3.6354 |
4.9723 |
6.1766 |
1.0967 |
1.0963 |
2.1128 |
3.2439 |
2.6674 |
3.5833 |
4.0086 |
5.3489 |
5.0427 |
7.0895 |
6.1837 |
6.4386 |
| C2 |
1.3363 |
|
1.5349 |
2.5719 |
3.9599 |
5.1598 |
2.1298 |
2.1302 |
1.1010 |
2.1688 |
2.1704 |
2.8113 |
2.7901 |
4.2336 |
4.2515 |
6.0870 |
5.3194 |
5.3070 |
| C3 |
2.5451 |
1.5349 |
|
1.5665 |
2.5943 |
3.9834 |
2.8090 |
3.5484 |
2.2399 |
1.1067 |
1.1033 |
2.1940 |
2.1930 |
2.8133 |
2.8192 |
4.7873 |
4.3010 |
4.2982 |
| C4 |
3.6354 |
2.5719 |
1.5665 |
|
1.5606 |
2.5881 |
3.9474 |
4.5315 |
2.8946 |
2.1871 |
2.1978 |
1.1039 |
1.1041 |
2.1882 |
2.1885 |
3.5422 |
2.8442 |
2.8457 |
| C5 |
4.9723 |
3.9599 |
2.5943 |
1.5606 |
|
1.5559 |
5.0784 |
5.9545 |
4.3425 |
2.8035 |
2.8306 |
2.1910 |
2.1905 |
1.1041 |
1.1041 |
2.1990 |
2.2007 |
2.2006 |
| C6 |
6.1766 |
5.1598 |
3.9834 |
2.5881 |
1.5559 |
| 6.3383 |
7.0772 |
5.3757 |
4.2512 |
4.2792 |
2.8197 |
2.8145 |
2.1863 |
2.1862 |
1.1009 |
1.1008 |
1.1008 |
| H7 |
1.0967 |
2.1298 |
2.8090 |
3.9474 |
5.0784 |
6.3383 |
| 1.8617 |
3.1029 |
3.5571 |
2.4727 |
3.8052 |
4.5664 |
5.5131 |
4.9069 |
7.1646 |
6.2869 |
6.7737 |
| H8 |
1.0963 |
2.1302 |
3.5484 |
4.5315 |
5.9545 |
7.0772 |
1.8617 |
| 2.4651 |
4.1699 |
3.7617 |
4.4096 |
4.7362 |
6.3284 |
6.0918 |
8.0378 |
7.0385 |
7.2471 |
| H9 |
2.1128 |
1.1010 |
2.2399 |
2.8946 |
4.3425 |
5.3757 |
3.1029 |
2.4651 |
| 2.5866 |
3.1286 |
3.2176 |
2.6697 |
4.5192 |
4.8655 |
6.3529 |
5.5920 |
5.2948 |
| H10 |
3.2439 |
2.1688 |
1.1067 |
2.1871 |
2.8035 |
4.2512 |
3.5571 |
4.1699 |
2.5866 |
| 1.7833 |
3.0961 |
2.5336 |
2.5692 |
3.1309 |
4.9240 |
4.8101 |
4.4642 |
| H11 |
2.6674 |
2.1704 |
1.1033 |
2.1978 |
2.8306 |
4.2792 |
2.4727 |
3.7617 |
3.1286 |
1.7833 |
| 2.5387 |
3.1019 |
3.1513 |
2.6064 |
4.9549 |
4.4938 |
4.8319 |
| H12 |
3.5833 |
2.8113 |
2.1940 |
1.1039 |
2.1910 |
2.8197 |
3.8052 |
4.4096 |
3.2176 |
3.0961 |
2.5387 |
| 1.7788 |
3.0969 |
2.5341 |
3.8264 |
2.6293 |
3.1792 |
| H13 |
4.0086 |
2.7901 |
2.1930 |
1.1041 |
2.1905 |
2.8145 |
4.5664 |
4.7362 |
2.6697 |
2.5336 |
3.1019 |
1.7788 |
| 2.5367 |
3.0968 |
3.8232 |
3.1692 |
2.6253 |
| H14 |
5.3489 |
4.2336 |
2.8133 |
2.1882 |
1.1041 |
2.1863 |
5.5131 |
6.3284 |
4.5192 |
2.5692 |
3.1513 |
3.0969 |
2.5367 |
| 1.7778 |
2.5223 |
3.1035 |
2.5409 |
| H15 |
5.0427 |
4.2515 |
2.8192 |
2.1885 |
1.1041 |
2.1862 |
4.9069 |
6.0918 |
4.8655 |
3.1309 |
2.6064 |
2.5341 |
3.0968 |
1.7778 |
| 2.5208 |
2.5426 |
3.1034 |
| H16 |
7.0895 |
6.0870 |
4.7873 |
3.5422 |
2.1990 |
1.1009 |
7.1646 |
8.0378 |
6.3529 |
4.9240 |
4.9549 |
3.8264 |
3.8232 |
2.5223 |
2.5208 |
| 1.7845 |
1.7846 |
| H17 |
6.1837 |
5.3194 |
4.3010 |
2.8442 |
2.2007 |
1.1008 |
6.2869 |
7.0385 |
5.5920 |
4.8101 |
4.4938 |
2.6293 |
3.1692 |
3.1035 |
2.5426 |
1.7845 |
| 1.7837 |
| H18 |
6.4386 |
5.3070 |
4.2982 |
2.8457 |
2.2006 |
1.1008 |
6.7737 |
7.2471 |
5.2948 |
4.4642 |
4.8319 |
3.1792 |
2.6253 |
2.5409 |
3.1034 |
1.7846 |
1.7837 |
|
Maximum atom distance is 8.0378Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.715 |
|
C2 |
C3 |
C4 |
112.044 |
|
C3 |
C4 |
C5 |
112.120 |
|
C4 |
C5 |
C6 |
112.289 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.893 |
|
C2 |
C1 |
H7 |
121.874 |
|
C2 |
C1 |
H8 |
121.943 |
|
C2 |
C3 |
H10 |
109.307 |
|
C2 |
C3 |
H11 |
109.625 |
|
C3 |
C2 |
H9 |
115.391 |
|
C3 |
C4 |
H12 |
109.264 |
|
C3 |
C4 |
H13 |
109.178 |
|
C4 |
C3 |
H10 |
108.576 |
|
C4 |
C3 |
H11 |
109.589 |
|
C4 |
C5 |
H14 |
109.205 |
|
C4 |
C5 |
H15 |
109.229 |
|
C5 |
C4 |
H12 |
109.437 |
|
C5 |
C4 |
H13 |
109.383 |
|
C5 |
C6 |
H16 |
110.555 |
|
C5 |
C6 |
H17 |
110.694 |
|
C5 |
C6 |
H18 |
110.688 |
|
C6 |
C5 |
H14 |
109.375 |
|
C6 |
C5 |
H15 |
109.377 |
|
H7 |
C1 |
H8 |
116.183 |
|
H10 |
C3 |
H11 |
107.591 |
|
H12 |
C4 |
H13 |
107.341 |
|
H14 |
C5 |
H15 |
107.234 |
|
H16 |
C6 |
H17 |
108.293 |
|
H16 |
C6 |
H18 |
108.298 |
|
H17 |
C6 |
H18 |
108.224 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.