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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYPultrafine/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4218 |
0.6475 |
-0.2949 |
|
-0.2271 |
-0.4619 |
0.6475 |
| C2 |
0.4218 |
-0.6475 |
-0.2949 |
|
-0.3559 |
0.3718 |
-0.6475 |
| C3 |
0.4218 |
1.8899 |
-0.3363 |
|
-0.3967 |
0.3655 |
1.8899 |
| C4 |
-0.4218 |
-1.8899 |
-0.3363 |
|
-0.2679 |
-0.4682 |
-1.8899 |
| C5 |
0.4443 |
2.8369 |
0.5968 |
|
0.5219 |
0.5302 |
2.8369 |
| C6 |
-0.4443 |
-2.8369 |
0.5968 |
|
0.6577 |
-0.3479 |
-2.8369 |
| H7 |
-1.0879 |
0.6316 |
-1.1685 |
|
-0.9886 |
-1.2535 |
0.6316 |
| H8 |
-1.0684 |
0.6604 |
0.5883 |
|
0.7445 |
-0.9660 |
0.6604 |
| H9 |
1.0879 |
-0.6316 |
-1.1685 |
|
-1.3209 |
0.8967 |
-0.6316 |
| H10 |
1.0684 |
-0.6604 |
0.5883 |
|
0.4182 |
1.1457 |
-0.6604 |
| H11 |
1.0680 |
1.9950 |
-1.2086 |
|
-1.3575 |
0.8709 |
1.9950 |
| H12 |
-1.0680 |
-1.9950 |
-1.2086 |
|
-1.0313 |
-1.2400 |
-1.9950 |
| H13 |
1.0821 |
3.7106 |
0.5097 |
|
0.3385 |
1.1472 |
3.7106 |
| H14 |
-0.1790 |
2.7783 |
1.4854 |
|
1.4953 |
0.0500 |
2.7783 |
| H15 |
-1.0821 |
-3.7106 |
0.5097 |
|
0.6690 |
-0.9915 |
-3.7106 |
| H16 |
0.1790 |
-2.7783 |
1.4854 |
|
1.4407 |
0.4037 |
-2.7783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5456 |
1.5023 |
2.5377 |
2.5177 |
3.5968 |
1.0986 |
1.0947 |
2.1630 |
2.1706 |
2.2068 |
2.8697 |
3.5060 |
2.7873 |
4.4807 |
3.9073 |
| C2 |
1.5456 |
| 2.5377 |
1.5023 |
3.5968 |
2.5177 |
2.1630 |
2.1706 |
1.0986 |
1.0947 |
2.8697 |
2.2068 |
4.4807 |
3.9073 |
3.5060 |
2.7873 |
| C3 |
1.5023 |
2.5377 |
| 3.8727 |
1.3297 |
4.8952 |
2.1342 |
2.1417 |
2.7375 |
2.7887 |
1.0906 |
4.2511 |
2.1135 |
2.1140 |
5.8603 |
5.0169 |
| C4 |
2.5377 |
1.5023 |
3.8727 |
| 4.8952 |
1.3297 |
2.7375 |
2.7887 |
2.1342 |
2.1417 |
4.2511 |
1.0906 |
5.8603 |
5.0169 |
2.1135 |
2.1140 |
| C5 |
2.5177 |
3.5968 |
1.3297 |
4.8952 |
| 5.7430 |
3.2136 |
2.6506 |
3.9447 |
3.5526 |
2.0874 |
5.3752 |
1.0852 |
1.0870 |
6.7237 |
5.6913 |
| C6 |
3.5968 |
2.5177 |
4.8952 |
1.3297 |
5.7430 |
| 3.9447 |
3.5526 |
3.2136 |
2.6506 |
5.3752 |
2.0874 |
6.7237 |
5.6913 |
1.0852 |
1.0870 |
| H7 |
1.0986 |
2.1630 |
2.1342 |
2.7375 |
3.2136 |
3.9447 |
| 1.7571 |
2.5158 |
3.0668 |
2.5511 |
2.6269 |
4.1238 |
3.5324 |
4.6553 |
4.5028 |
| H8 |
1.0947 |
2.1706 |
2.1417 |
2.7887 |
2.6506 |
3.5526 |
1.7571 |
| 3.0668 |
2.5121 |
3.0942 |
3.2062 |
3.7329 |
2.4661 |
4.3718 |
3.7664 |
| H9 |
2.1630 |
1.0986 |
2.7375 |
2.1342 |
3.9447 |
3.2136 |
2.5158 |
3.0668 |
| 1.7571 |
2.6269 |
2.5511 |
4.6553 |
4.5028 |
4.1238 |
3.5324 |
| H10 |
2.1706 |
1.0947 |
2.7887 |
2.1417 |
3.5526 |
2.6506 |
3.0668 |
2.5121 |
1.7571 |
| 3.2062 |
3.0942 |
4.3718 |
3.7664 |
3.7329 |
2.4661 |
| H11 |
2.2068 |
2.8697 |
1.0906 |
4.2511 |
2.0874 |
5.3752 |
2.5511 |
3.0942 |
2.6269 |
3.2062 |
| 4.5257 |
2.4282 |
3.0702 |
6.3348 |
5.5527 |
| H12 |
2.8697 |
2.2068 |
4.2511 |
1.0906 |
5.3752 |
2.0874 |
2.6269 |
3.2062 |
2.5511 |
3.0942 |
4.5257 |
| 6.3348 |
5.5527 |
2.4282 |
3.0702 |
| H13 |
3.5060 |
4.4807 |
2.1135 |
5.8603 |
1.0852 |
6.7237 |
4.1238 |
3.7329 |
4.6553 |
4.3718 |
2.4282 |
6.3348 |
| 1.8470 |
7.7304 |
6.6237 |
| H14 |
2.7873 |
3.9073 |
2.1140 |
5.0169 |
1.0870 |
5.6913 |
3.5324 |
2.4661 |
4.5028 |
3.7664 |
3.0702 |
5.5527 |
1.8470 |
| 6.6237 |
5.5681 |
| H15 |
4.4807 |
3.5060 |
5.8603 |
2.1135 |
6.7237 |
1.0852 |
4.6553 |
4.3718 |
4.1238 |
3.7329 |
6.3348 |
2.4282 |
7.7304 |
6.6237 |
| 1.8470 |
| H16 |
3.9073 |
2.7873 |
5.0169 |
2.1140 |
5.6913 |
1.0870 |
4.5028 |
3.7664 |
3.5324 |
2.4661 |
5.5527 |
3.0702 |
6.6237 |
5.5681 |
1.8470 |
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Maximum atom distance is 7.7304Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.731 |
|
C1 |
C3 |
C5 |
125.394 |
|
C2 |
C1 |
C3 |
112.731 |
|
C2 |
C4 |
C6 |
125.394 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.588 |
|
C1 |
C2 |
H10 |
109.406 |
|
C1 |
C3 |
H11 |
115.748 |
|
C2 |
C1 |
H7 |
108.588 |
|
C2 |
C1 |
H8 |
109.406 |
|
C2 |
C4 |
H12 |
115.748 |
|
C3 |
C1 |
H7 |
109.303 |
|
C3 |
C1 |
H8 |
110.131 |
|
C3 |
C5 |
H13 |
121.808 |
|
C3 |
C5 |
H14 |
121.707 |
|
C4 |
C2 |
H9 |
109.303 |
|
C4 |
C2 |
H10 |
110.131 |
|
C4 |
C6 |
H15 |
121.808 |
|
C4 |
C6 |
H16 |
121.707 |
|
C5 |
C3 |
H11 |
118.855 |
|
C6 |
C4 |
H12 |
118.855 |
|
H7 |
C1 |
H8 |
106.475 |
|
H9 |
C2 |
H10 |
106.475 |
|
H13 |
C5 |
H14 |
116.484 |
|
H15 |
C6 |
H16 |
116.484 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.