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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
PBE1PBE/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0609 |
-0.2019 |
-0.4406 |
|
-3.0597 |
-0.1522 |
0.4678 |
| C2 |
2.0315 |
-0.1918 |
0.4026 |
|
-2.0319 |
-0.2419 |
-0.3725 |
| C3 |
0.7748 |
0.6133 |
0.2123 |
|
-0.7763 |
0.5822 |
-0.2829 |
| C4 |
-0.4678 |
-0.2944 |
0.0977 |
|
0.4682 |
-0.3033 |
-0.0625 |
| C5 |
-1.7674 |
0.5102 |
-0.0535 |
|
1.7666 |
0.5157 |
-0.0118 |
| C6 |
-2.9967 |
-0.4048 |
-0.1542 |
|
2.9977 |
-0.3787 |
0.1958 |
| H7 |
3.0606 |
0.4059 |
-1.3425 |
|
-3.0589 |
0.5596 |
1.2901 |
| H8 |
3.9413 |
-0.8128 |
-0.2646 |
|
-3.9394 |
-0.7812 |
0.3683 |
| H9 |
2.0592 |
-0.8139 |
1.2981 |
|
-2.0602 |
-0.9672 |
-1.1866 |
| H10 |
0.6348 |
1.2909 |
1.0688 |
|
-0.6390 |
1.1520 |
-1.2150 |
| H11 |
0.8610 |
1.2324 |
-0.6908 |
|
-0.8619 |
1.3052 |
0.5393 |
| H12 |
-0.3435 |
-0.9613 |
-0.7663 |
|
0.3466 |
-0.8617 |
0.8756 |
| H13 |
-0.5369 |
-0.9296 |
0.9930 |
|
0.5367 |
-1.0414 |
-0.8751 |
| H14 |
-1.8759 |
1.1841 |
0.8081 |
|
1.8724 |
1.0812 |
-0.9484 |
| H15 |
-1.6989 |
1.1400 |
-0.9515 |
|
1.6986 |
1.2488 |
0.8041 |
| H16 |
-3.9185 |
0.1780 |
-0.2637 |
|
3.9187 |
0.2145 |
0.2325 |
| H17 |
-2.9079 |
-1.0727 |
-1.0199 |
|
2.9116 |
-0.9378 |
1.1356 |
| H18 |
-3.0873 |
-1.0249 |
0.7461 |
|
3.0878 |
-1.1024 |
-0.6237 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3307 |
2.5133 |
3.5707 |
4.8958 |
6.0677 |
1.0876 |
1.0859 |
2.0978 |
3.2237 |
2.6380 |
3.5032 |
3.9406 |
5.2775 |
4.9717 |
6.9920 |
6.0597 |
6.3155 |
| C2 |
1.3307 |
|
1.5045 |
2.5199 |
3.8900 |
5.0634 |
2.1122 |
2.1162 |
1.0908 |
2.1431 |
2.1433 |
2.7566 |
2.7367 |
4.1624 |
4.1861 |
5.9986 |
5.2150 |
5.1975 |
| C3 |
2.5133 |
1.5045 |
|
1.5431 |
2.5581 |
3.9237 |
2.7722 |
3.5054 |
2.2058 |
1.1010 |
1.0982 |
2.1651 |
2.1705 |
2.7762 |
2.7841 |
4.7375 |
4.2336 |
4.2291 |
| C4 |
3.5707 |
2.5199 |
1.5431 |
|
1.5359 |
2.5438 |
3.8748 |
4.4542 |
2.8455 |
2.1614 |
2.1722 |
1.0985 |
1.0999 |
2.1618 |
2.1620 |
3.5016 |
2.7944 |
2.7957 |
| C5 |
4.8958 |
3.8900 |
2.5581 |
1.5359 |
|
1.5358 |
4.9982 |
5.8638 |
4.2689 |
2.7640 |
2.7993 |
2.1682 |
2.1639 |
1.0992 |
1.0990 |
2.1868 |
2.1772 |
2.1767 |
| C6 |
6.0677 |
5.0634 |
3.9237 |
2.5438 |
1.5358 |
| 6.2257 |
6.9508 |
5.2763 |
4.1903 |
4.2249 |
2.7792 |
2.7644 |
2.1695 |
2.1694 |
1.0961 |
1.0969 |
1.0970 |
| H7 |
1.0876 |
2.1122 |
2.7722 |
3.8748 |
4.9982 |
6.2257 |
| 1.8500 |
3.0762 |
3.5330 |
2.4384 |
3.7134 |
4.4922 |
5.4406 |
4.8317 |
7.0657 |
6.1573 |
6.6488 |
| H8 |
1.0859 |
2.1162 |
3.5054 |
4.4542 |
5.8638 |
6.9508 |
1.8500 |
| 2.4462 |
4.1396 |
3.7219 |
4.3166 |
4.6529 |
6.2433 |
6.0081 |
7.9220 |
6.8956 |
7.1041 |
| H9 |
2.0978 |
1.0908 |
2.2058 |
2.8455 |
4.2689 |
5.2763 |
3.0762 |
2.4462 |
| 2.5518 |
3.0949 |
3.1712 |
2.6166 |
4.4405 |
4.7961 |
6.2575 |
5.4875 |
5.1804 |
| H10 |
3.2237 |
2.1431 |
1.1010 |
2.1614 |
2.7640 |
4.1903 |
3.5330 |
4.1396 |
2.5518 |
| 1.7750 |
3.0655 |
2.5118 |
2.5265 |
3.0904 |
4.8731 |
4.7434 |
4.3956 |
| H11 |
2.6380 |
2.1433 |
1.0982 |
2.1722 |
2.7993 |
4.2249 |
2.4384 |
3.7219 |
3.0949 |
1.7750 |
| 2.5038 |
3.0763 |
3.1209 |
2.5749 |
4.9131 |
4.4301 |
4.7696 |
| H12 |
3.5032 |
2.7566 |
2.1651 |
1.0985 |
2.1682 |
2.7792 |
3.7134 |
4.3166 |
3.1712 |
3.0655 |
2.5038 |
| 1.7701 |
3.0708 |
2.5075 |
3.7857 |
2.5793 |
3.1337 |
| H13 |
3.9406 |
2.7367 |
2.1705 |
1.0999 |
2.1639 |
2.7644 |
4.4922 |
4.6529 |
2.6166 |
2.5118 |
3.0763 |
1.7701 |
| 2.5090 |
3.0684 |
3.7738 |
3.1135 |
2.5641 |
| H14 |
5.2775 |
4.1624 |
2.7762 |
2.1618 |
1.0992 |
2.1695 |
5.4406 |
6.2433 |
4.4405 |
2.5265 |
3.1209 |
3.0708 |
2.5090 |
| 1.7691 |
2.5166 |
3.0821 |
2.5201 |
| H15 |
4.9717 |
4.1861 |
2.7841 |
2.1620 |
1.0990 |
2.1694 |
4.8317 |
6.0081 |
4.7961 |
3.0904 |
2.5749 |
2.5075 |
3.0684 |
1.7691 |
| 2.5150 |
2.5224 |
3.0817 |
| H16 |
6.9920 |
5.9986 |
4.7375 |
3.5016 |
2.1868 |
1.0961 |
7.0657 |
7.9220 |
6.2575 |
4.8731 |
4.9131 |
3.7857 |
3.7738 |
2.5166 |
2.5150 |
| 1.7769 |
1.7770 |
| H17 |
6.0597 |
5.2150 |
4.2336 |
2.7944 |
2.1772 |
1.0969 |
6.1573 |
6.8956 |
5.4875 |
4.7434 |
4.4301 |
2.5793 |
3.1135 |
3.0821 |
2.5224 |
1.7769 |
| 1.7758 |
| H18 |
6.3155 |
5.1975 |
4.2291 |
2.7957 |
2.1767 |
1.0970 |
6.6488 |
7.1041 |
5.1804 |
4.3956 |
4.7696 |
3.1337 |
2.5641 |
2.5201 |
3.0817 |
1.7770 |
1.7758 |
|
Maximum atom distance is 7.9220Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.757 |
|
C2 |
C3 |
C4 |
111.545 |
|
C3 |
C4 |
C5 |
112.367 |
|
C4 |
C5 |
C6 |
111.815 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.746 |
|
C2 |
C1 |
H7 |
121.398 |
|
C2 |
C1 |
H8 |
121.925 |
|
C2 |
C3 |
H10 |
109.701 |
|
C2 |
C3 |
H11 |
109.882 |
|
C3 |
C2 |
H9 |
115.488 |
|
C3 |
C4 |
H12 |
108.930 |
|
C3 |
C4 |
H13 |
109.261 |
|
C4 |
C3 |
H10 |
108.500 |
|
C4 |
C3 |
H11 |
109.494 |
|
C4 |
C5 |
H14 |
109.118 |
|
C4 |
C5 |
H15 |
109.146 |
|
C5 |
C4 |
H12 |
109.656 |
|
C5 |
C4 |
H13 |
109.240 |
|
C5 |
C6 |
H16 |
111.280 |
|
C5 |
C6 |
H17 |
110.468 |
|
C5 |
C6 |
H18 |
110.431 |
|
C6 |
C5 |
H14 |
109.732 |
|
C6 |
C5 |
H15 |
109.738 |
|
H7 |
C1 |
H8 |
116.678 |
|
H10 |
C3 |
H11 |
107.627 |
|
H12 |
C4 |
H13 |
107.254 |
|
H14 |
C5 |
H15 |
107.176 |
|
H16 |
C6 |
H17 |
108.241 |
|
H16 |
C6 |
H18 |
108.242 |
|
H17 |
C6 |
H18 |
108.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.