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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/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
3.0888 |
-0.1589 |
-0.4359 |
|
-3.0876 |
-0.1136 |
0.4581 |
| C2 |
2.0355 |
-0.2192 |
0.3837 |
|
-2.0359 |
-0.2634 |
-0.3521 |
| C3 |
0.7733 |
0.5782 |
0.2320 |
|
-0.7748 |
0.5477 |
-0.2932 |
| C4 |
-0.4751 |
-0.3049 |
0.0760 |
|
0.4755 |
-0.3108 |
-0.0426 |
| C5 |
-1.7716 |
0.5031 |
-0.0209 |
|
1.7708 |
0.5047 |
-0.0395 |
| C6 |
-3.0116 |
-0.3781 |
-0.1718 |
|
3.0125 |
-0.3525 |
0.2059 |
| H7 |
3.1032 |
0.5060 |
-1.2963 |
|
-3.1012 |
0.6432 |
1.2390 |
| H8 |
3.9744 |
-0.7668 |
-0.2787 |
|
-3.9726 |
-0.7364 |
0.3717 |
| H9 |
2.0619 |
-0.9019 |
1.2351 |
|
-2.0631 |
-1.0368 |
-1.1220 |
| H10 |
0.6366 |
1.2210 |
1.1162 |
|
-0.6410 |
1.0880 |
-1.2439 |
| H11 |
0.8597 |
1.2496 |
-0.6332 |
|
-0.8604 |
1.3112 |
0.4919 |
| H12 |
-0.3624 |
-0.9311 |
-0.8203 |
|
0.3657 |
-0.8333 |
0.9182 |
| H13 |
-0.5410 |
-0.9967 |
0.9293 |
|
0.5406 |
-1.0934 |
-0.8137 |
| H14 |
-1.8724 |
1.1320 |
0.8757 |
|
1.8687 |
1.0299 |
-1.0008 |
| H15 |
-1.7038 |
1.1937 |
-0.8738 |
|
1.7038 |
1.2860 |
0.7313 |
| H16 |
-3.9249 |
0.2227 |
-0.2414 |
|
3.9251 |
0.2536 |
0.2060 |
| H17 |
-2.9472 |
-0.9956 |
-1.0757 |
|
2.9511 |
-0.8654 |
1.1732 |
| H18 |
-3.1199 |
-1.0542 |
0.6848 |
|
3.1202 |
-1.1197 |
-0.5702 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3361 |
2.5201 |
3.6035 |
4.9229 |
6.1101 |
1.0875 |
1.0856 |
2.0973 |
3.2135 |
2.6442 |
3.5574 |
3.9675 |
5.2916 |
4.9991 |
7.0269 |
6.1273 |
6.3723 |
| C2 |
1.3361 |
|
1.5006 |
2.5308 |
3.8960 |
5.0800 |
2.1186 |
2.1209 |
1.0916 |
2.1372 |
2.1387 |
2.7760 |
2.7459 |
4.1641 |
4.1904 |
6.0094 |
5.2497 |
5.2312 |
| C3 |
2.5201 |
1.5006 |
|
1.5372 |
2.5586 |
3.9247 |
2.7873 |
3.5095 |
2.2039 |
1.1017 |
1.0985 |
2.1622 |
2.1666 |
2.7787 |
2.7817 |
4.7354 |
4.2461 |
4.2459 |
| C4 |
3.6035 |
2.5308 |
1.5372 |
|
1.5307 |
2.5496 |
3.9173 |
4.4875 |
2.8524 |
2.1555 |
2.1682 |
1.0992 |
1.1005 |
2.1579 |
2.1581 |
3.5043 |
2.8133 |
2.8155 |
| C5 |
4.9229 |
3.8960 |
2.5586 |
1.5307 |
|
1.5286 |
5.0389 |
5.8903 |
4.2716 |
2.7582 |
2.8029 |
2.1638 |
2.1602 |
1.0998 |
1.0996 |
2.1827 |
2.1773 |
2.1774 |
| C6 |
6.1101 |
5.0800 |
3.9247 |
2.5496 |
1.5286 |
| 6.2799 |
6.9976 |
5.2909 |
4.1863 |
4.2248 |
2.7829 |
2.7747 |
2.1622 |
2.1618 |
1.0955 |
1.0966 |
1.0966 |
| H7 |
1.0875 |
2.1186 |
2.7873 |
3.9173 |
5.0389 |
6.2799 |
| 1.8479 |
3.0780 |
3.5235 |
2.4548 |
3.7819 |
4.5268 |
5.4650 |
4.8743 |
7.1125 |
6.2379 |
6.7146 |
| H8 |
1.0856 |
2.1209 |
3.5095 |
4.4875 |
5.8903 |
6.9976 |
1.8479 |
| 2.4428 |
4.1277 |
3.7273 |
4.3736 |
4.6798 |
6.2549 |
6.0366 |
7.9612 |
6.9711 |
7.1652 |
| H9 |
2.0973 |
1.0916 |
2.2039 |
2.8524 |
4.2716 |
5.2909 |
3.0780 |
2.4428 |
| 2.5597 |
3.0927 |
3.1784 |
2.6225 |
4.4435 |
4.7979 |
6.2679 |
5.5172 |
5.2132 |
| H10 |
3.2135 |
2.1372 |
1.1017 |
2.1555 |
2.7582 |
4.1863 |
3.5235 |
4.1277 |
2.5597 |
| 1.7638 |
3.0626 |
2.5179 |
2.5221 |
3.0722 |
4.8628 |
4.7499 |
4.4129 |
| H11 |
2.6442 |
2.1387 |
1.0985 |
2.1682 |
2.8029 |
4.2248 |
2.4548 |
3.7273 |
3.0927 |
1.7638 |
| 2.5068 |
3.0740 |
3.1233 |
2.5754 |
4.9093 |
4.4418 |
4.7835 |
| H12 |
3.5574 |
2.7760 |
2.1622 |
1.0992 |
2.1638 |
2.7829 |
3.7819 |
4.3736 |
3.1784 |
3.0626 |
2.5068 |
| 1.7599 |
3.0681 |
2.5134 |
3.7892 |
2.5982 |
3.1439 |
| H13 |
3.9675 |
2.7459 |
2.1666 |
1.1005 |
2.1602 |
2.7747 |
4.5268 |
4.6798 |
2.6225 |
2.5179 |
3.0740 |
1.7599 |
| 2.5114 |
3.0662 |
3.7827 |
3.1321 |
2.5912 |
| H14 |
5.2916 |
4.1641 |
2.7787 |
2.1579 |
1.0998 |
2.1622 |
5.4650 |
6.2549 |
4.4435 |
2.5221 |
3.1233 |
3.0681 |
2.5114 |
| 1.7587 |
2.5075 |
3.0805 |
2.5243 |
| H15 |
4.9991 |
4.1904 |
2.7817 |
2.1581 |
1.0996 |
2.1618 |
4.8743 |
6.0366 |
4.7979 |
3.0722 |
2.5754 |
2.5134 |
3.0662 |
1.7587 |
| 2.5052 |
2.5258 |
3.0802 |
| H16 |
7.0269 |
6.0094 |
4.7354 |
3.5043 |
2.1827 |
1.0955 |
7.1125 |
7.9612 |
6.2679 |
4.8628 |
4.9093 |
3.7892 |
3.7827 |
2.5075 |
2.5052 |
| 1.7709 |
1.7710 |
| H17 |
6.1273 |
5.2497 |
4.2461 |
2.8133 |
2.1773 |
1.0966 |
6.2379 |
6.9711 |
5.5172 |
4.7499 |
4.4418 |
2.5982 |
3.1321 |
3.0805 |
2.5258 |
1.7709 |
| 1.7699 |
| H18 |
6.3723 |
5.2312 |
4.2459 |
2.8155 |
2.1774 |
1.0966 |
6.7146 |
7.1652 |
5.2132 |
4.4129 |
4.7835 |
3.1439 |
2.5912 |
2.5243 |
3.0802 |
1.7710 |
1.7699 |
|
Maximum atom distance is 7.9612Å
between atoms H8 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.249 |
|
C2 |
C3 |
C4 |
112.836 |
|
C3 |
C4 |
C5 |
113.023 |
|
C4 |
C5 |
C6 |
112.893 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.182 |
|
C2 |
C1 |
H7 |
121.557 |
|
C2 |
C1 |
H8 |
121.942 |
|
C2 |
C3 |
H10 |
109.469 |
|
C2 |
C3 |
H11 |
109.772 |
|
C3 |
C2 |
H9 |
115.567 |
|
C3 |
C4 |
H12 |
109.071 |
|
C3 |
C4 |
H13 |
109.331 |
|
C4 |
C3 |
H10 |
108.411 |
|
C4 |
C3 |
H11 |
109.575 |
|
C4 |
C5 |
H14 |
109.144 |
|
C4 |
C5 |
H15 |
109.171 |
|
C5 |
C4 |
H12 |
109.635 |
|
C5 |
C4 |
H13 |
109.280 |
|
C5 |
C6 |
H16 |
111.497 |
|
C5 |
C6 |
H17 |
111.001 |
|
C5 |
C6 |
H18 |
111.002 |
|
C6 |
C5 |
H14 |
109.620 |
|
C6 |
C5 |
H15 |
109.601 |
|
H7 |
C1 |
H8 |
116.502 |
|
H10 |
C3 |
H11 |
106.575 |
|
H12 |
C4 |
H13 |
106.276 |
|
H14 |
C5 |
H15 |
106.189 |
|
H16 |
C6 |
H17 |
107.781 |
|
H16 |
C6 |
H18 |
107.781 |
|
H17 |
C6 |
H18 |
107.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.