|
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 C6H10 (1,5-Hexadiene)
1Ag C2
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 INChIKey=PYGSKMBEVAICCR-UHFFFAOYSA-N
M06-2X/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4247 |
0.6416 |
-0.3103 |
|
-0.2428 |
-0.4666 |
0.6416 |
| C2 |
0.4247 |
-0.6416 |
-0.3103 |
|
-0.3707 |
0.3732 |
-0.6416 |
| C3 |
0.4247 |
1.8790 |
-0.3369 |
|
-0.3970 |
0.3692 |
1.8790 |
| C4 |
-0.4247 |
-1.8790 |
-0.3369 |
|
-0.2691 |
-0.4706 |
-1.8790 |
| C5 |
0.4339 |
2.8120 |
0.6101 |
|
0.5379 |
0.5208 |
2.8120 |
| C6 |
-0.4339 |
-2.8120 |
0.6101 |
|
0.6685 |
-0.3371 |
-2.8120 |
| H7 |
-1.0852 |
0.6258 |
-1.1886 |
|
-1.0117 |
-1.2518 |
0.6258 |
| H8 |
-1.0711 |
0.6501 |
0.5747 |
|
0.7294 |
-0.9724 |
0.6501 |
| H9 |
1.0852 |
-0.6258 |
-1.1886 |
|
-1.3384 |
0.8939 |
-0.6258 |
| H10 |
1.0711 |
-0.6501 |
0.5747 |
|
0.4069 |
1.1454 |
-0.6501 |
| H11 |
1.0872 |
1.9845 |
-1.1974 |
|
-1.3474 |
0.8946 |
1.9845 |
| H12 |
-1.0872 |
-1.9845 |
-1.1974 |
|
-1.0201 |
-1.2550 |
-1.9845 |
| H13 |
1.0778 |
3.6837 |
0.5502 |
|
0.3817 |
1.1483 |
3.6837 |
| H14 |
-0.2102 |
2.7364 |
1.4831 |
|
1.4979 |
0.0154 |
2.7364 |
| H15 |
-1.0778 |
-3.6837 |
0.5502 |
|
0.7062 |
-0.9827 |
-3.6837 |
| H16 |
0.2102 |
-2.7364 |
1.4831 |
|
1.4346 |
0.4310 |
-2.7364 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5389 |
1.5011 |
2.5207 |
2.5089 |
3.5741 |
1.0991 |
1.0959 |
2.1582 |
2.1654 |
2.2082 |
2.8500 |
3.5003 |
2.7660 |
4.4581 |
3.8769 |
| C2 |
1.5389 |
| 2.5207 |
1.5011 |
3.5741 |
2.5089 |
2.1582 |
2.1654 |
1.0991 |
1.0959 |
2.8500 |
2.2082 |
4.4581 |
3.8769 |
3.5003 |
2.7660 |
| C3 |
1.5011 |
2.5207 |
| 3.8527 |
1.3294 |
4.8619 |
2.1391 |
2.1398 |
2.7268 |
2.7649 |
1.0911 |
4.2371 |
2.1144 |
2.1097 |
5.8299 |
4.9659 |
| C4 |
2.5207 |
1.5011 |
3.8527 |
| 4.8619 |
1.3294 |
2.7268 |
2.7649 |
2.1391 |
2.1398 |
4.2371 |
1.0911 |
5.8299 |
4.9659 |
2.1144 |
2.1097 |
| C5 |
2.5089 |
3.5741 |
1.3294 |
4.8619 |
| 5.6904 |
3.2128 |
2.6344 |
3.9342 |
3.5204 |
2.0925 |
5.3467 |
1.0854 |
1.0875 |
6.6695 |
5.6211 |
| C6 |
3.5741 |
2.5089 |
4.8619 |
1.3294 |
5.6904 |
| 3.9342 |
3.5204 |
3.2128 |
2.6344 |
5.3467 |
2.0925 |
6.6695 |
5.6211 |
1.0854 |
1.0875 |
| H7 |
1.0991 |
2.1582 |
2.1391 |
2.7268 |
3.2128 |
3.9342 |
| 1.7635 |
2.5055 |
3.0638 |
2.5623 |
2.6104 |
4.1295 |
3.5154 |
4.6471 |
4.4856 |
| H8 |
1.0959 |
2.1654 |
2.1398 |
2.7649 |
2.6344 |
3.5204 |
1.7635 |
| 3.0638 |
2.5059 |
3.0951 |
3.1751 |
3.7177 |
2.4330 |
4.3338 |
3.7330 |
| H9 |
2.1582 |
1.0991 |
2.7268 |
2.1391 |
3.9342 |
3.2128 |
2.5055 |
3.0638 |
| 1.7635 |
2.6104 |
2.5623 |
4.6471 |
4.4856 |
4.1295 |
3.5154 |
| H10 |
2.1654 |
1.0959 |
2.7649 |
2.1398 |
3.5204 |
2.6344 |
3.0638 |
2.5059 |
1.7635 |
| 3.1751 |
3.0951 |
4.3338 |
3.7330 |
3.7177 |
2.4330 |
| H11 |
2.2082 |
2.8500 |
1.0911 |
4.2371 |
2.0925 |
5.3467 |
2.5623 |
3.0951 |
2.6104 |
3.1751 |
| 4.5256 |
2.4375 |
3.0714 |
6.3143 |
5.4992 |
| H12 |
2.8500 |
2.2082 |
4.2371 |
1.0911 |
5.3467 |
2.0925 |
2.6104 |
3.1751 |
2.5623 |
3.0951 |
4.5256 |
| 6.3143 |
5.4992 |
2.4375 |
3.0714 |
| H13 |
3.5003 |
4.4581 |
2.1144 |
5.8299 |
1.0854 |
6.6695 |
4.1295 |
3.7177 |
4.6471 |
4.3338 |
2.4375 |
6.3143 |
| 1.8511 |
7.6763 |
6.5453 |
| H14 |
2.7660 |
3.8769 |
2.1097 |
4.9659 |
1.0875 |
5.6211 |
3.5154 |
2.4330 |
4.4856 |
3.7330 |
3.0714 |
5.4992 |
1.8511 |
| 6.5453 |
5.4890 |
| H15 |
4.4581 |
3.5003 |
5.8299 |
2.1144 |
6.6695 |
1.0854 |
4.6471 |
4.3338 |
4.1295 |
3.7177 |
6.3143 |
2.4375 |
7.6763 |
6.5453 |
| 1.8511 |
| H16 |
3.8769 |
2.7660 |
4.9659 |
2.1097 |
5.6211 |
1.0875 |
4.4856 |
3.7330 |
3.5154 |
2.4330 |
5.4992 |
3.0714 |
6.5453 |
5.4890 |
1.8511 |
|
Maximum atom distance is 7.6763Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.023 |
|
C1 |
C3 |
C5 |
124.734 |
|
C2 |
C1 |
C3 |
112.023 |
|
C2 |
C4 |
C6 |
124.734 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.650 |
|
C1 |
C2 |
H10 |
109.392 |
|
C1 |
C3 |
H11 |
115.934 |
|
C2 |
C1 |
H7 |
108.650 |
|
C2 |
C1 |
H8 |
109.392 |
|
C2 |
C4 |
H12 |
115.934 |
|
C3 |
C1 |
H7 |
109.738 |
|
C3 |
C1 |
H8 |
109.981 |
|
C3 |
C5 |
H13 |
121.896 |
|
C3 |
C5 |
H14 |
121.267 |
|
C4 |
C2 |
H9 |
109.738 |
|
C4 |
C2 |
H10 |
109.981 |
|
C4 |
C6 |
H15 |
121.896 |
|
C4 |
C6 |
H16 |
121.267 |
|
C5 |
C3 |
H11 |
119.321 |
|
C6 |
C4 |
H12 |
119.321 |
|
H7 |
C1 |
H8 |
106.915 |
|
H9 |
C2 |
H10 |
106.915 |
|
H13 |
C5 |
H14 |
116.836 |
|
H15 |
C6 |
H16 |
116.836 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.