|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP3/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0622 |
-0.1555 |
-0.4550 |
|
-3.0610 |
-0.1049 |
0.4766 |
| C2 |
2.0326 |
-0.2246 |
0.3847 |
|
-2.0330 |
-0.2713 |
-0.3512 |
| C3 |
0.7710 |
0.5781 |
0.2505 |
|
-0.7724 |
0.5434 |
-0.3154 |
| C4 |
-0.4725 |
-0.3027 |
0.1005 |
|
0.4728 |
-0.3118 |
-0.0650 |
| C5 |
-1.7611 |
0.5046 |
-0.0326 |
|
1.7603 |
0.5073 |
-0.0309 |
| C6 |
-2.9975 |
-0.3790 |
-0.1798 |
|
2.9985 |
-0.3510 |
0.2171 |
| H7 |
3.0524 |
0.5169 |
-1.3038 |
|
-3.0507 |
0.6631 |
1.2400 |
| H8 |
3.9444 |
-0.7658 |
-0.3226 |
|
-3.9425 |
-0.7278 |
0.4191 |
| H9 |
2.0770 |
-0.9117 |
1.2248 |
|
-2.0779 |
-1.0528 |
-1.1041 |
| H10 |
0.6487 |
1.2163 |
1.1317 |
|
-0.6529 |
1.0732 |
-1.2661 |
| H11 |
0.8540 |
1.2399 |
-0.6156 |
|
-0.8548 |
1.3028 |
0.4666 |
| H12 |
-0.3504 |
-0.9402 |
-0.7797 |
|
0.3534 |
-0.8410 |
0.8846 |
| H13 |
-0.5500 |
-0.9704 |
0.9641 |
|
0.5497 |
-1.0768 |
-0.8438 |
| H14 |
-1.8711 |
1.1491 |
0.8440 |
|
1.8676 |
1.0439 |
-0.9777 |
| H15 |
-1.6784 |
1.1654 |
-0.8998 |
|
1.6783 |
1.2659 |
0.7523 |
| H16 |
-3.9041 |
0.2183 |
-0.2813 |
|
3.9043 |
0.2554 |
0.2453 |
| H17 |
-2.9140 |
-1.0165 |
-1.0619 |
|
2.9177 |
-0.8799 |
1.1684 |
| H18 |
-3.1165 |
-1.0271 |
0.6904 |
|
3.1168 |
-1.0971 |
-0.5707 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3304 |
2.5070 |
3.5811 |
4.8865 |
6.0700 |
1.0829 |
1.0809 |
2.0890 |
3.1975 |
2.6170 |
3.5167 |
3.9656 |
5.2655 |
4.9412 |
6.9784 |
6.0683 |
6.3440 |
| C2 |
1.3304 |
|
1.5013 |
2.5224 |
3.8856 |
5.0640 |
2.1074 |
2.1090 |
1.0861 |
2.1329 |
2.1295 |
2.7471 |
2.7498 |
4.1637 |
4.1658 |
5.9903 |
5.2142 |
5.2201 |
| C3 |
2.5070 |
1.5013 |
|
1.5312 |
2.5489 |
3.9119 |
2.7612 |
3.4935 |
2.2078 |
1.0949 |
1.0931 |
2.1504 |
2.1570 |
2.7675 |
2.7691 |
4.7190 |
4.2243 |
4.2288 |
| C4 |
3.5811 |
2.5224 |
1.5312 |
|
1.5263 |
2.5417 |
3.8819 |
4.4612 |
2.8522 |
2.1513 |
2.1568 |
1.0937 |
1.0944 |
2.1486 |
2.1471 |
3.4918 |
2.7967 |
2.8041 |
| C5 |
4.8865 |
3.8856 |
2.5489 |
1.5263 |
|
1.5268 |
4.9785 |
5.8523 |
4.2799 |
2.7693 |
2.7783 |
2.1530 |
2.1531 |
1.0935 |
1.0934 |
2.1763 |
2.1685 |
2.1692 |
| C6 |
6.0700 |
5.0640 |
3.9119 |
2.5417 |
1.5268 |
| 6.2183 |
6.9541 |
5.2922 |
4.1905 |
4.2006 |
2.7717 |
2.7656 |
2.1568 |
2.1549 |
1.0904 |
1.0915 |
1.0915 |
| H7 |
1.0829 |
2.1074 |
2.7612 |
3.8819 |
4.9785 |
6.2183 |
| 1.8449 |
3.0636 |
3.4926 |
2.4144 |
3.7386 |
4.5092 |
5.4086 |
4.7921 |
7.0376 |
6.1651 |
6.6645 |
| H8 |
1.0809 |
2.1090 |
3.4935 |
4.4612 |
5.8523 |
6.9541 |
1.8449 |
| 2.4295 |
4.1116 |
3.6958 |
4.3225 |
4.6794 |
6.2327 |
5.9731 |
7.9100 |
6.9026 |
7.1379 |
| H9 |
2.0890 |
1.0861 |
2.2078 |
2.8522 |
4.2799 |
5.2922 |
3.0636 |
2.4295 |
| 2.5646 |
3.0841 |
3.1482 |
2.6406 |
4.4698 |
4.7887 |
6.2705 |
5.4909 |
5.2222 |
| H10 |
3.1975 |
2.1329 |
1.0949 |
2.1513 |
2.7693 |
4.1905 |
3.4926 |
4.1116 |
2.5646 |
| 1.7594 |
3.0500 |
2.4994 |
2.5371 |
3.0895 |
4.8704 |
4.7424 |
4.4050 |
| H11 |
2.6170 |
2.1295 |
1.0931 |
2.1568 |
2.7783 |
4.2006 |
2.4144 |
3.6958 |
3.0841 |
1.7594 |
| 2.4961 |
3.0581 |
3.0927 |
2.5494 |
4.8780 |
4.4145 |
4.7549 |
| H12 |
3.5167 |
2.7471 |
2.1504 |
1.0937 |
2.1530 |
2.7717 |
3.7386 |
4.3225 |
3.1482 |
3.0500 |
2.4961 |
| 1.7555 |
3.0519 |
2.4923 |
3.7708 |
2.5802 |
3.1336 |
| H13 |
3.9656 |
2.7498 |
2.1570 |
1.0944 |
2.1531 |
2.7656 |
4.5092 |
4.6794 |
2.6406 |
2.4994 |
3.0581 |
1.7555 |
| 2.5004 |
3.0511 |
3.7701 |
3.1137 |
2.5816 |
| H14 |
5.2655 |
4.1637 |
2.7675 |
2.1486 |
1.0935 |
2.1568 |
5.4086 |
6.2327 |
4.4698 |
2.5371 |
3.0927 |
3.0519 |
2.5004 |
| 1.7544 |
2.5031 |
3.0675 |
2.5120 |
| H15 |
4.9412 |
4.1658 |
2.7691 |
2.1471 |
1.0934 |
2.1549 |
4.7921 |
5.9731 |
4.7887 |
3.0895 |
2.5494 |
2.4923 |
3.0511 |
1.7544 |
| 2.4966 |
2.5127 |
3.0665 |
| H16 |
6.9784 |
5.9903 |
4.7190 |
3.4918 |
2.1763 |
1.0904 |
7.0376 |
7.9100 |
6.2705 |
4.8704 |
4.8780 |
3.7708 |
3.7701 |
2.5031 |
2.4966 |
| 1.7647 |
1.7651 |
| H17 |
6.0683 |
5.2142 |
4.2243 |
2.7967 |
2.1685 |
1.0915 |
6.1651 |
6.9026 |
5.4909 |
4.7424 |
4.4145 |
2.5802 |
3.1137 |
3.0675 |
2.5127 |
1.7647 |
| 1.7639 |
| H18 |
6.3440 |
5.2201 |
4.2288 |
2.8041 |
2.1692 |
1.0915 |
6.6645 |
7.1379 |
5.2222 |
4.4050 |
4.7549 |
3.1336 |
2.5816 |
2.5120 |
3.0665 |
1.7651 |
1.7639 |
|
Maximum atom distance is 7.9100Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.476 |
|
C2 |
C3 |
C4 |
112.557 |
|
C3 |
C4 |
C5 |
112.950 |
|
C4 |
C5 |
C6 |
112.708 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.301 |
|
C2 |
C1 |
H7 |
121.336 |
|
C2 |
C1 |
H8 |
121.668 |
|
C2 |
C3 |
H10 |
109.486 |
|
C2 |
C3 |
H11 |
109.317 |
|
C3 |
C2 |
H9 |
116.217 |
|
C3 |
C4 |
H12 |
108.874 |
|
C3 |
C4 |
H13 |
109.339 |
|
C4 |
C3 |
H10 |
108.871 |
|
C4 |
C3 |
H11 |
109.406 |
|
C4 |
C5 |
H14 |
109.072 |
|
C4 |
C5 |
H15 |
108.963 |
|
C5 |
C4 |
H12 |
109.415 |
|
C5 |
C4 |
H13 |
109.372 |
|
C5 |
C6 |
H16 |
111.426 |
|
C5 |
C6 |
H17 |
110.729 |
|
C5 |
C6 |
H18 |
110.790 |
|
C6 |
C5 |
H14 |
109.687 |
|
C6 |
C5 |
H15 |
109.541 |
|
H7 |
C1 |
H8 |
116.995 |
|
H10 |
C3 |
H11 |
107.052 |
|
H12 |
C4 |
H13 |
106.697 |
|
H14 |
C5 |
H15 |
106.686 |
|
H16 |
C6 |
H17 |
107.962 |
|
H16 |
C6 |
H18 |
107.988 |
|
H17 |
C6 |
H18 |
107.807 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.