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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0902 |
-0.1625 |
-0.4345 |
|
-3.0890 |
-0.1112 |
0.4580 |
| C2 |
2.0410 |
-0.2166 |
0.3803 |
|
-2.0413 |
-0.2660 |
-0.3457 |
| C3 |
0.7768 |
0.5798 |
0.2303 |
|
-0.7783 |
0.5449 |
-0.3000 |
| C4 |
-0.4746 |
-0.3030 |
0.0783 |
|
0.4751 |
-0.3097 |
-0.0404 |
| C5 |
-1.7743 |
0.5020 |
-0.0237 |
|
1.7734 |
0.5038 |
-0.0435 |
| C6 |
-3.0180 |
-0.3789 |
-0.1694 |
|
3.0190 |
-0.3498 |
0.2095 |
| H7 |
3.1079 |
0.4983 |
-1.2971 |
|
-3.1063 |
0.6530 |
1.2304 |
| H8 |
3.9739 |
-0.7708 |
-0.2728 |
|
-3.9719 |
-0.7365 |
0.3762 |
| H9 |
2.0685 |
-0.8960 |
1.2329 |
|
-2.0691 |
-1.0476 |
-1.1057 |
| H10 |
0.6438 |
1.2217 |
1.1140 |
|
-0.6481 |
1.0704 |
-1.2578 |
| H11 |
0.8635 |
1.2520 |
-0.6322 |
|
-0.8646 |
1.3204 |
0.4711 |
| H12 |
-0.3612 |
-0.9358 |
-0.8116 |
|
0.3644 |
-0.8253 |
0.9224 |
| H13 |
-0.5386 |
-0.9908 |
0.9329 |
|
0.5387 |
-1.0997 |
-0.8016 |
| H14 |
-1.8765 |
1.1372 |
0.8663 |
|
1.8728 |
1.0218 |
-1.0067 |
| H15 |
-1.7087 |
1.1882 |
-0.8785 |
|
1.7081 |
1.2922 |
0.7180 |
| H16 |
-3.9290 |
0.2235 |
-0.2423 |
|
3.9290 |
0.2585 |
0.2040 |
| H17 |
-2.9586 |
-1.0024 |
-1.0685 |
|
2.9624 |
-0.8549 |
1.1802 |
| H18 |
-3.1307 |
-1.0500 |
0.6894 |
|
3.1313 |
-1.1237 |
-0.5580 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3295 |
2.5189 |
3.6042 |
4.9268 |
6.1178 |
1.0867 |
1.0849 |
2.0885 |
3.2091 |
2.6454 |
3.5570 |
3.9653 |
5.2961 |
5.0050 |
7.0324 |
6.1396 |
6.3836 |
| C2 |
1.3295 |
|
1.5017 |
2.5352 |
3.9033 |
5.0914 |
2.1125 |
2.1141 |
1.0905 |
2.1352 |
2.1375 |
2.7764 |
2.7494 |
4.1732 |
4.1974 |
6.0185 |
5.2642 |
5.2475 |
| C3 |
2.5189 |
1.5017 |
|
1.5390 |
2.5649 |
3.9344 |
2.7881 |
3.5069 |
2.2026 |
1.1002 |
1.0970 |
2.1628 |
2.1658 |
2.7848 |
2.7887 |
4.7428 |
4.2595 |
4.2586 |
| C4 |
3.6042 |
2.5352 |
1.5390 |
|
1.5322 |
2.5566 |
3.9202 |
4.4868 |
2.8552 |
2.1560 |
2.1711 |
1.0978 |
1.0988 |
2.1588 |
2.1592 |
3.5089 |
2.8238 |
2.8260 |
| C5 |
4.9268 |
3.9033 |
2.5649 |
1.5322 |
|
1.5311 |
5.0455 |
5.8926 |
4.2779 |
2.7676 |
2.8090 |
2.1644 |
2.1611 |
1.0982 |
1.0981 |
2.1836 |
2.1811 |
2.1811 |
| C6 |
6.1178 |
5.0914 |
3.9344 |
2.5566 |
1.5311 |
| 6.2903 |
7.0036 |
5.3015 |
4.1974 |
4.2356 |
2.7895 |
2.7815 |
2.1621 |
2.1618 |
1.0946 |
1.0957 |
1.0957 |
| H7 |
1.0867 |
2.1125 |
2.7881 |
3.9202 |
5.0455 |
6.2903 |
| 1.8465 |
3.0700 |
3.5225 |
2.4592 |
3.7850 |
4.5262 |
5.4710 |
4.8837 |
7.1207 |
6.2535 |
6.7278 |
| H8 |
1.0849 |
2.1141 |
3.5069 |
4.4868 |
5.8926 |
7.0036 |
1.8465 |
| 2.4317 |
4.1209 |
3.7277 |
4.3715 |
4.6760 |
6.2582 |
6.0412 |
7.9652 |
6.9818 |
7.1749 |
| H9 |
2.0885 |
1.0905 |
2.2026 |
2.8552 |
4.2779 |
5.3015 |
3.0700 |
2.4317 |
| 2.5550 |
3.0895 |
3.1757 |
2.6260 |
4.4532 |
4.8030 |
6.2768 |
5.5298 |
5.2298 |
| H10 |
3.2091 |
2.1352 |
1.1002 |
2.1560 |
2.7676 |
4.1974 |
3.5225 |
4.1209 |
2.5550 |
| 1.7602 |
3.0614 |
2.5151 |
2.5339 |
3.0831 |
4.8730 |
4.7630 |
4.4258 |
| H11 |
2.6454 |
2.1375 |
1.0970 |
2.1711 |
2.8090 |
4.2356 |
2.4592 |
3.7277 |
3.0895 |
1.7602 |
| 2.5137 |
3.0734 |
3.1251 |
2.5847 |
4.9170 |
4.4588 |
4.7958 |
| H12 |
3.5570 |
2.7764 |
2.1628 |
1.0978 |
2.1644 |
2.7895 |
3.7850 |
4.3715 |
3.1757 |
3.0614 |
2.5137 |
| 1.7544 |
3.0674 |
2.5162 |
3.7943 |
2.6109 |
3.1522 |
| H13 |
3.9653 |
2.7494 |
2.1658 |
1.0988 |
2.1611 |
2.7815 |
4.5262 |
4.6760 |
2.6260 |
2.5151 |
3.0734 |
1.7544 |
| 2.5145 |
3.0656 |
3.7882 |
3.1403 |
2.6042 |
| H14 |
5.2961 |
4.1732 |
2.7848 |
2.1588 |
1.0982 |
2.1621 |
5.4710 |
6.2582 |
4.4532 |
2.5339 |
3.1251 |
3.0674 |
2.5145 |
| 1.7536 |
2.5053 |
3.0809 |
2.5275 |
| H15 |
5.0050 |
4.1974 |
2.7887 |
2.1592 |
1.0981 |
2.1618 |
4.8837 |
6.0412 |
4.8030 |
3.0831 |
2.5847 |
2.5162 |
3.0656 |
1.7536 |
| 2.5030 |
2.5292 |
3.0806 |
| H16 |
7.0324 |
6.0185 |
4.7428 |
3.5089 |
2.1836 |
1.0946 |
7.1207 |
7.9652 |
6.2768 |
4.8730 |
4.9170 |
3.7943 |
3.7882 |
2.5053 |
2.5030 |
| 1.7683 |
1.7684 |
| H17 |
6.1396 |
5.2642 |
4.2595 |
2.8238 |
2.1811 |
1.0957 |
6.2535 |
6.9818 |
5.5298 |
4.7630 |
4.4588 |
2.6109 |
3.1403 |
3.0809 |
2.5292 |
1.7683 |
| 1.7669 |
| H18 |
6.3836 |
5.2475 |
4.2586 |
2.8260 |
2.1811 |
1.0957 |
6.7278 |
7.1749 |
5.2298 |
4.4258 |
4.7958 |
3.1522 |
2.6042 |
2.5275 |
3.0806 |
1.7684 |
1.7669 |
|
Maximum atom distance is 7.9652Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.464 |
|
C2 |
C3 |
C4 |
112.964 |
|
C3 |
C4 |
C5 |
113.183 |
|
C4 |
C5 |
C6 |
113.097 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.915 |
|
C2 |
C1 |
H7 |
121.566 |
|
C2 |
C1 |
H8 |
121.796 |
|
C2 |
C3 |
H10 |
109.288 |
|
C2 |
C3 |
H11 |
109.642 |
|
C3 |
C2 |
H9 |
115.617 |
|
C3 |
C4 |
H12 |
109.045 |
|
C3 |
C4 |
H13 |
109.280 |
|
C4 |
C3 |
H10 |
108.464 |
|
C4 |
C3 |
H11 |
109.746 |
|
C4 |
C5 |
H14 |
109.217 |
|
C4 |
C5 |
H15 |
109.245 |
|
C5 |
C4 |
H12 |
109.662 |
|
C5 |
C4 |
H13 |
109.360 |
|
C5 |
C6 |
H16 |
111.385 |
|
C5 |
C6 |
H17 |
111.187 |
|
C5 |
C6 |
H18 |
111.192 |
|
C6 |
C5 |
H14 |
109.531 |
|
C6 |
C5 |
H15 |
109.494 |
|
H7 |
C1 |
H8 |
116.637 |
|
H10 |
C3 |
H11 |
106.524 |
|
H12 |
C4 |
H13 |
106.062 |
|
H14 |
C5 |
H15 |
106.010 |
|
H16 |
C6 |
H17 |
107.694 |
|
H16 |
C6 |
H18 |
107.694 |
|
H17 |
C6 |
H18 |
107.502 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.