|
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
wB97X-D/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0677 |
-0.1657 |
-0.4313 |
|
-3.0666 |
-0.1186 |
0.4539 |
| C2 |
2.0258 |
-0.2130 |
0.3832 |
|
-2.0261 |
-0.2594 |
-0.3515 |
| C3 |
0.7686 |
0.5822 |
0.2229 |
|
-0.7700 |
0.5509 |
-0.2880 |
| C4 |
-0.4706 |
-0.3018 |
0.0737 |
|
0.4710 |
-0.3076 |
-0.0388 |
| C5 |
-1.7618 |
0.5016 |
-0.0211 |
|
1.7610 |
0.5033 |
-0.0413 |
| C6 |
-2.9948 |
-0.3810 |
-0.1665 |
|
2.9957 |
-0.3544 |
0.2040 |
| H7 |
3.0786 |
0.4873 |
-1.2979 |
|
-3.0770 |
0.6314 |
1.2381 |
| H8 |
3.9485 |
-0.7721 |
-0.2602 |
|
-3.9467 |
-0.7422 |
0.3568 |
| H9 |
2.0573 |
-0.8852 |
1.2384 |
|
-2.0580 |
-1.0272 |
-1.1221 |
| H10 |
0.6370 |
1.2243 |
1.1015 |
|
-0.6411 |
1.0859 |
-1.2360 |
| H11 |
0.8566 |
1.2452 |
-0.6428 |
|
-0.8575 |
1.3107 |
0.4943 |
| H12 |
-0.3597 |
-0.9272 |
-0.8177 |
|
0.3628 |
-0.8246 |
0.9199 |
| H13 |
-0.5316 |
-0.9871 |
0.9263 |
|
0.5316 |
-1.0880 |
-0.8054 |
| H14 |
-1.8620 |
1.1271 |
0.8716 |
|
1.8585 |
1.0200 |
-1.0014 |
| H15 |
-1.6991 |
1.1876 |
-0.8718 |
|
1.6986 |
1.2840 |
0.7233 |
| H16 |
-3.9060 |
0.2165 |
-0.2282 |
|
3.9061 |
0.2476 |
0.1934 |
| H17 |
-2.9338 |
-0.9926 |
-1.0700 |
|
2.9374 |
-0.8561 |
1.1729 |
| H18 |
-3.0947 |
-1.0577 |
0.6856 |
|
3.0953 |
-1.1261 |
-0.5632 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3233 |
2.5046 |
3.5767 |
4.8926 |
6.0720 |
1.0852 |
1.0830 |
2.0800 |
3.1921 |
2.6314 |
3.5322 |
3.9335 |
5.2603 |
4.9747 |
6.9871 |
6.0917 |
6.3260 |
| C2 |
1.3233 |
|
1.4962 |
2.5170 |
3.8756 |
5.0534 |
2.1036 |
2.1032 |
1.0882 |
2.1237 |
2.1322 |
2.7646 |
2.7266 |
4.1412 |
4.1727 |
5.9787 |
5.2265 |
5.1985 |
| C3 |
2.5046 |
1.4962 |
|
1.5294 |
2.5434 |
3.9041 |
2.7673 |
3.4899 |
2.2012 |
1.0961 |
1.0940 |
2.1527 |
2.1559 |
2.7637 |
2.7667 |
4.7105 |
4.2260 |
4.2223 |
| C4 |
3.5767 |
2.5170 |
1.5294 |
|
1.5237 |
2.5368 |
3.8860 |
4.4566 |
2.8438 |
2.1475 |
2.1606 |
1.0946 |
1.0956 |
2.1481 |
2.1498 |
3.4874 |
2.8022 |
2.7985 |
| C5 |
4.8926 |
3.8756 |
2.5434 |
1.5237 |
|
1.5233 |
5.0060 |
5.8556 |
4.2539 |
2.7454 |
2.7921 |
2.1546 |
2.1511 |
1.0947 |
1.0946 |
2.1729 |
2.1694 |
2.1697 |
| C6 |
6.0720 |
5.0534 |
3.9041 |
2.5368 |
1.5233 |
| 6.2386 |
6.9549 |
5.2680 |
4.1683 |
4.2077 |
2.7687 |
2.7620 |
2.1530 |
2.1533 |
1.0914 |
1.0927 |
1.0927 |
| H7 |
1.0852 |
2.1036 |
2.7673 |
3.8860 |
5.0060 |
6.2386 |
| 1.8493 |
3.0594 |
3.5017 |
2.4374 |
3.7488 |
4.4894 |
5.4338 |
4.8475 |
7.0712 |
6.1960 |
6.6657 |
| H8 |
1.0830 |
2.1032 |
3.4899 |
4.4566 |
5.8556 |
6.9549 |
1.8493 |
| 2.4156 |
4.0995 |
3.7117 |
4.3469 |
4.6396 |
6.2170 |
6.0092 |
7.9166 |
6.9333 |
7.1122 |
| H9 |
2.0800 |
1.0882 |
2.2012 |
2.8438 |
4.2539 |
5.2680 |
3.0594 |
2.4156 |
| 2.5467 |
3.0854 |
3.1735 |
2.6097 |
4.4209 |
4.7812 |
6.2391 |
5.5001 |
5.1845 |
| H10 |
3.1921 |
2.1237 |
1.0961 |
2.1475 |
2.7454 |
4.1683 |
3.5017 |
4.0995 |
2.5467 |
| 1.7582 |
3.0505 |
2.5073 |
2.5114 |
3.0582 |
4.8397 |
4.7308 |
4.3939 |
| H11 |
2.6314 |
2.1322 |
1.0940 |
2.1606 |
2.7921 |
4.2077 |
2.4374 |
3.7117 |
3.0854 |
1.7582 |
| 2.4959 |
3.0615 |
3.1142 |
2.5666 |
4.8900 |
4.4224 |
4.7624 |
| H12 |
3.5322 |
2.7646 |
2.1527 |
1.0946 |
2.1546 |
2.7687 |
3.7488 |
4.3469 |
3.1735 |
3.0505 |
2.4959 |
| 1.7535 |
3.0547 |
2.5039 |
3.7725 |
2.5872 |
3.1236 |
| H13 |
3.9335 |
2.7266 |
2.1559 |
1.0956 |
2.1511 |
2.7620 |
4.4894 |
4.6396 |
2.6097 |
2.5073 |
3.0615 |
1.7535 |
| 2.4985 |
3.0537 |
3.7640 |
3.1234 |
2.5753 |
| H14 |
5.2603 |
4.1412 |
2.7637 |
2.1481 |
1.0947 |
2.1530 |
5.4338 |
6.2170 |
4.4209 |
2.5114 |
3.1142 |
3.0547 |
2.4985 |
| 1.7521 |
2.4933 |
3.0678 |
2.5155 |
| H15 |
4.9747 |
4.1727 |
2.7667 |
2.1498 |
1.0946 |
2.1533 |
4.8475 |
6.0092 |
4.7812 |
3.0582 |
2.5666 |
2.5039 |
3.0537 |
1.7521 |
| 2.4955 |
2.5133 |
3.0683 |
| H16 |
6.9871 |
5.9787 |
4.7105 |
3.4874 |
2.1729 |
1.0914 |
7.0712 |
7.9166 |
6.2391 |
4.8397 |
4.8900 |
3.7725 |
3.7640 |
2.4933 |
2.4955 |
| 1.7652 |
1.7654 |
| H17 |
6.0917 |
5.2265 |
4.2260 |
2.8022 |
2.1694 |
1.0927 |
6.1960 |
6.9333 |
5.5001 |
4.7308 |
4.4224 |
2.5872 |
3.1234 |
3.0678 |
2.5133 |
1.7652 |
| 1.7641 |
| H18 |
6.3260 |
5.1985 |
4.2223 |
2.7985 |
2.1697 |
1.0927 |
6.6657 |
7.1122 |
5.1845 |
4.3939 |
4.7624 |
3.1236 |
2.5753 |
2.5155 |
3.0683 |
1.7654 |
1.7641 |
|
Maximum atom distance is 7.9166Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.215 |
|
C2 |
C3 |
C4 |
112.588 |
|
C3 |
C4 |
C5 |
112.826 |
|
C4 |
C5 |
C6 |
112.726 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.880 |
|
C2 |
C1 |
H7 |
121.397 |
|
C2 |
C1 |
H8 |
121.541 |
|
C2 |
C3 |
H10 |
109.044 |
|
C2 |
C3 |
H11 |
109.834 |
|
C3 |
C2 |
H9 |
115.901 |
|
C3 |
C4 |
H12 |
109.126 |
|
C3 |
C4 |
H13 |
109.314 |
|
C4 |
C3 |
H10 |
108.633 |
|
C4 |
C3 |
H11 |
109.771 |
|
C4 |
C5 |
H14 |
109.151 |
|
C4 |
C5 |
H15 |
109.280 |
|
C5 |
C4 |
H12 |
109.661 |
|
C5 |
C4 |
H13 |
109.330 |
|
C5 |
C6 |
H16 |
111.340 |
|
C5 |
C6 |
H17 |
110.982 |
|
C5 |
C6 |
H18 |
111.004 |
|
C6 |
C5 |
H14 |
109.565 |
|
C6 |
C5 |
H15 |
109.592 |
|
H7 |
C1 |
H8 |
117.061 |
|
H10 |
C3 |
H11 |
106.793 |
|
H12 |
C4 |
H13 |
106.377 |
|
H14 |
C5 |
H15 |
106.322 |
|
H16 |
C6 |
H17 |
107.839 |
|
H16 |
C6 |
H18 |
107.862 |
|
H17 |
C6 |
H18 |
107.654 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.