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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
MP2/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.1068 |
-0.2048 |
-0.4609 |
|
-3.1056 |
-0.1556 |
0.4878 |
| C2 |
2.0814 |
-0.1886 |
0.4143 |
|
-2.0820 |
-0.2360 |
-0.3860 |
| C3 |
0.7848 |
0.6204 |
0.2170 |
|
-0.7861 |
0.5913 |
-0.2832 |
| C4 |
-0.4762 |
-0.3066 |
0.1168 |
|
0.4763 |
-0.3172 |
-0.0829 |
| C5 |
-1.7964 |
0.5129 |
-0.0604 |
|
1.7958 |
0.5184 |
-0.0013 |
| C6 |
-3.0523 |
-0.4064 |
-0.1591 |
|
3.0532 |
-0.3826 |
0.1967 |
| H7 |
3.0814 |
0.3827 |
-1.3888 |
|
-3.0791 |
0.5319 |
1.3443 |
| H8 |
4.0103 |
-0.8027 |
-0.2811 |
|
-4.0086 |
-0.7708 |
0.3779 |
| H9 |
2.1408 |
-0.7929 |
1.3344 |
|
-2.1425 |
-0.9395 |
-1.2326 |
| H10 |
0.6495 |
1.3164 |
1.0690 |
|
-0.6536 |
1.1880 |
-1.2080 |
| H11 |
0.8679 |
1.2315 |
-0.7020 |
|
-0.8681 |
1.3012 |
0.5619 |
| H12 |
-0.3555 |
-0.9985 |
-0.7388 |
|
0.3584 |
-0.9093 |
0.8449 |
| H13 |
-0.5483 |
-0.9256 |
1.0318 |
|
0.5474 |
-1.0344 |
-0.9231 |
| H14 |
-1.9141 |
1.2052 |
0.7951 |
|
1.9108 |
1.1110 |
-0.9290 |
| H15 |
-1.7219 |
1.1323 |
-0.9745 |
|
1.7224 |
1.2361 |
0.8380 |
| H16 |
-3.9680 |
0.1968 |
-0.2836 |
|
3.9683 |
0.2317 |
0.2510 |
| H17 |
-2.9691 |
-1.0896 |
-1.0217 |
|
2.9727 |
-0.9652 |
1.1304 |
| H18 |
-3.1622 |
-1.0166 |
0.7536 |
|
3.1620 |
-1.0909 |
-0.6424 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3483 |
2.5558 |
3.6307 |
4.9716 |
6.1698 |
1.0986 |
1.0982 |
2.1218 |
3.2700 |
2.6709 |
3.5630 |
4.0134 |
5.3643 |
5.0367 |
7.0884 |
6.1655 |
6.4370 |
| C2 |
1.3483 |
|
1.5409 |
2.5775 |
3.9691 |
5.1702 |
2.1396 |
2.1405 |
1.1024 |
2.1780 |
2.1760 |
2.8149 |
2.7999 |
4.2487 |
4.2589 |
6.1017 |
5.3273 |
5.3194 |
| C3 |
2.5558 |
1.5409 |
|
1.5682 |
2.5982 |
3.9898 |
2.8124 |
3.5605 |
2.2549 |
1.1085 |
1.1067 |
2.1987 |
2.1979 |
2.8214 |
2.8223 |
4.7978 |
4.3069 |
4.3066 |
| C4 |
3.6307 |
2.5775 |
1.5682 |
|
1.5639 |
2.5928 |
3.9241 |
4.5313 |
2.9270 |
2.1927 |
2.2006 |
1.1069 |
1.1070 |
2.1939 |
2.1940 |
3.5506 |
2.8502 |
2.8504 |
| C5 |
4.9716 |
3.9691 |
2.5982 |
1.5639 |
|
1.5595 |
5.0571 |
5.9579 |
4.3762 |
2.8113 |
2.8331 |
2.1955 |
2.1954 |
1.1068 |
1.1068 |
2.2059 |
2.2062 |
2.2062 |
| C6 |
6.1698 |
5.1702 |
3.9898 |
2.5928 |
1.5595 |
| 6.3053 |
7.0748 |
5.4174 |
4.2638 |
4.2831 |
2.8212 |
2.8210 |
2.1916 |
2.1914 |
1.1035 |
1.1035 |
1.1035 |
| H7 |
1.0986 |
2.1396 |
2.8124 |
3.9241 |
5.0571 |
6.3053 |
| 1.8695 |
3.1117 |
3.5815 |
2.4682 |
3.7607 |
4.5547 |
5.5138 |
4.8792 |
7.1380 |
6.2379 |
6.7477 |
| H8 |
1.0982 |
2.1405 |
3.5605 |
4.5313 |
5.9579 |
7.0748 |
1.8695 |
| 2.4708 |
4.1962 |
3.7669 |
4.3941 |
4.7455 |
6.3473 |
6.0897 |
8.0407 |
7.0244 |
7.2500 |
| H9 |
2.1218 |
1.1024 |
2.2549 |
2.9270 |
4.3762 |
5.4174 |
3.1117 |
2.4708 |
| 2.5968 |
3.1409 |
3.2514 |
2.7093 |
4.5525 |
4.8947 |
6.3964 |
5.6347 |
5.3394 |
| H10 |
3.2700 |
2.1780 |
1.1085 |
2.1927 |
2.8113 |
4.2638 |
3.5815 |
4.1962 |
2.5968 |
| 1.7864 |
3.1043 |
2.5421 |
2.5806 |
3.1359 |
4.9401 |
4.8222 |
4.4802 |
| H11 |
2.6709 |
2.1760 |
1.1067 |
2.2006 |
2.8331 |
4.2831 |
2.4682 |
3.7669 |
3.1409 |
1.7864 |
| 2.5438 |
3.1087 |
3.1593 |
2.6060 |
4.9631 |
4.4958 |
4.8389 |
| H12 |
3.5630 |
2.8149 |
2.1987 |
1.1069 |
2.1955 |
2.8212 |
3.7607 |
4.3941 |
3.2514 |
3.1043 |
2.5438 |
| 1.7825 |
3.1045 |
2.5423 |
3.8322 |
2.6304 |
3.1789 |
| H13 |
4.0134 |
2.7999 |
2.1979 |
1.1070 |
2.1954 |
2.8210 |
4.5547 |
4.7455 |
2.7093 |
2.5421 |
3.1087 |
1.7825 |
| 2.5420 |
3.1045 |
3.8320 |
3.1787 |
2.6303 |
| H14 |
5.3643 |
4.2487 |
2.8214 |
2.1939 |
1.1068 |
2.1916 |
5.5138 |
6.3473 |
4.5525 |
2.5806 |
3.1593 |
3.1045 |
2.5420 |
| 1.7815 |
2.5296 |
3.1112 |
2.5487 |
| H15 |
5.0367 |
4.2589 |
2.8223 |
2.1940 |
1.1068 |
2.1914 |
4.8792 |
6.0897 |
4.8947 |
3.1359 |
2.6060 |
2.5423 |
3.1045 |
1.7815 |
| 2.5293 |
2.5484 |
3.1111 |
| H16 |
7.0884 |
6.1017 |
4.7978 |
3.5506 |
2.2059 |
1.1035 |
7.1380 |
8.0407 |
6.3964 |
4.9401 |
4.9631 |
3.8322 |
3.8320 |
2.5296 |
2.5293 |
| 1.7881 |
1.7881 |
| H17 |
6.1655 |
5.3273 |
4.3069 |
2.8502 |
2.2062 |
1.1035 |
6.2379 |
7.0244 |
5.6347 |
4.8222 |
4.4958 |
2.6304 |
3.1787 |
3.1112 |
2.5484 |
1.7881 |
| 1.7873 |
| H18 |
6.4370 |
5.3194 |
4.3066 |
2.8504 |
2.2062 |
1.1035 |
6.7477 |
7.2500 |
5.3394 |
4.4802 |
4.8389 |
3.1789 |
2.6303 |
2.5487 |
3.1111 |
1.7881 |
1.7873 |
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Maximum atom distance is 8.0407Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.274 |
|
C2 |
C3 |
C4 |
111.990 |
|
C3 |
C4 |
C5 |
112.102 |
|
C4 |
C5 |
C6 |
112.219 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.613 |
|
C2 |
C1 |
H7 |
121.621 |
|
C2 |
C1 |
H8 |
121.737 |
|
C2 |
C3 |
H10 |
109.500 |
|
C2 |
C3 |
H11 |
109.454 |
|
C3 |
C2 |
H9 |
116.108 |
|
C3 |
C4 |
H12 |
109.339 |
|
C3 |
C4 |
H13 |
109.274 |
|
C4 |
C3 |
H10 |
108.792 |
|
C4 |
C3 |
H11 |
109.499 |
|
C4 |
C5 |
H14 |
109.269 |
|
C4 |
C5 |
H15 |
109.275 |
|
C5 |
C4 |
H12 |
109.387 |
|
C5 |
C4 |
H13 |
109.368 |
|
C5 |
C6 |
H16 |
110.688 |
|
C5 |
C6 |
H17 |
110.715 |
|
C5 |
C6 |
H18 |
110.721 |
|
C6 |
C5 |
H14 |
109.389 |
|
C6 |
C5 |
H15 |
109.376 |
|
H7 |
C1 |
H8 |
116.642 |
|
H10 |
C3 |
H11 |
107.499 |
|
H12 |
C4 |
H13 |
107.248 |
|
H14 |
C5 |
H15 |
107.183 |
|
H16 |
C6 |
H17 |
108.230 |
|
H16 |
C6 |
H18 |
108.230 |
|
H17 |
C6 |
H18 |
108.160 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.