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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 C6H10 (2,4-Hexadiene, (Z,Z)-)
1A' CS
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N
LSDA/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.2911 |
-2.7474 |
0.0000 |
|
-2.7589 |
-0.1465 |
0.0000 |
| C2 |
0.3173 |
-1.8329 |
0.0000 |
|
-1.8138 |
0.4130 |
0.0000 |
| H3 |
-1.4155 |
-0.6524 |
0.0000 |
|
-0.7258 |
-1.3793 |
0.0000 |
| C4 |
-0.3173 |
-0.6458 |
0.0000 |
|
-0.6616 |
-0.2830 |
0.0000 |
| H5 |
1.4155 |
0.6524 |
0.0000 |
|
0.7258 |
1.3793 |
0.0000 |
| C6 |
0.3173 |
0.6458 |
0.0000 |
|
0.6616 |
0.2830 |
0.0000 |
| H7 |
0.2911 |
2.7474 |
0.0000 |
|
2.7589 |
0.1465 |
0.0000 |
| C8 |
-0.3173 |
1.8329 |
0.0000 |
|
1.8138 |
-0.4130 |
0.0000 |
| H9 |
-2.3482 |
1.0921 |
0.0000 |
|
0.9674 |
-2.4022 |
0.0000 |
| H10 |
-2.1055 |
2.6246 |
0.8886 |
|
2.5105 |
-2.2403 |
0.8886 |
| H11 |
-2.1055 |
2.6246 |
-0.8886 |
|
2.5105 |
-2.2403 |
-0.8886 |
| C12 |
-1.7904 |
2.0435 |
0.0000 |
|
1.9467 |
-1.8952 |
0.0000 |
| H13 |
2.3482 |
-1.0921 |
0.0000 |
|
-0.9674 |
2.4022 |
0.0000 |
| H14 |
2.1055 |
-2.6246 |
0.8886 |
|
-2.5105 |
2.2403 |
0.8886 |
| H15 |
2.1055 |
-2.6246 |
-0.8886 |
|
-2.5105 |
2.2403 |
-0.8886 |
| C16 |
1.7904 |
-2.0435 |
0.0000 |
|
-1.9467 |
1.8952 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0984 |
2.3777 |
2.1018 |
3.8041 |
3.4474 |
5.5256 |
4.5804 |
4.3559 |
5.7394 |
5.7394 |
5.0201 |
3.1154 |
2.5590 |
2.5590 |
2.1973 |
| C2 |
1.0984 |
| 2.0967 |
1.3461 |
2.7172 |
2.4788 |
4.5804 |
3.7204 |
3.9573 |
5.1506 |
5.1506 |
4.4124 |
2.1618 |
2.1481 |
2.1481 |
1.4881 |
| H3 |
2.3777 |
2.0967 |
|
1.0983 |
3.1173 |
2.1652 |
3.8041 |
2.7172 |
1.9782 |
3.4647 |
3.4647 |
2.7218 |
3.7893 |
4.1324 |
4.1324 |
3.4948 |
| C4 |
2.1018 |
1.3461 |
1.0983 |
| 2.1652 |
1.4391 |
3.4474 |
2.4788 |
2.6730 |
3.8318 |
3.8318 |
3.0664 |
2.7025 |
3.2519 |
3.2519 |
2.5290 |
| H5 |
3.8041 |
2.7172 |
3.1173 |
2.1652 |
|
1.0983 |
2.3777 |
2.0967 |
3.7893 |
4.1324 |
4.1324 |
3.4948 |
1.9782 |
3.4647 |
3.4647 |
2.7218 |
| C6 |
3.4474 |
2.4788 |
2.1652 |
1.4391 |
1.0983 |
| 2.1018 |
1.3461 |
2.7025 |
3.2519 |
3.2519 |
2.5290 |
2.6730 |
3.8318 |
3.8318 |
3.0664 |
| H7 |
5.5256 |
4.5804 |
3.8041 |
3.4474 |
2.3777 |
2.1018 |
|
1.0984 |
3.1154 |
2.5590 |
2.5590 |
2.1973 |
4.3559 |
5.7394 |
5.7394 |
5.0201 |
| C8 |
4.5804 |
3.7204 |
2.7172 |
2.4788 |
2.0967 |
1.3461 |
1.0984 |
| 2.1618 |
2.1481 |
2.1481 |
1.4881 |
3.9573 |
5.1506 |
5.1506 |
4.4124 |
| H9 |
4.3559 |
3.9573 |
1.9782 |
2.6730 |
3.7893 |
2.7025 |
3.1154 |
2.1618 |
| 1.7880 |
1.7880 |
1.1028 |
5.1794 |
5.8684 |
5.8684 |
5.1923 |
| H10 |
5.7394 |
5.1506 |
3.4647 |
3.8318 |
4.1324 |
3.2519 |
2.5590 |
2.1481 |
1.7880 |
| 1.7773 |
1.1075 |
5.8684 |
6.7295 |
6.9602 |
6.1448 |
| H11 |
5.7394 |
5.1506 |
3.4647 |
3.8318 |
4.1324 |
3.2519 |
2.5590 |
2.1481 |
1.7880 |
1.7773 |
|
1.1075 |
5.8684 |
6.9602 |
6.7295 |
6.1448 |
| C12 |
5.0201 |
4.4124 |
2.7218 |
3.0664 |
3.4948 |
2.5290 |
2.1973 |
1.4881 |
1.1028 |
1.1075 |
1.1075 |
| 5.1923 |
6.1448 |
6.1448 |
5.4338 |
| H13 |
3.1154 |
2.1618 |
3.7893 |
2.7025 |
1.9782 |
2.6730 |
4.3559 |
3.9573 |
5.1794 |
5.8684 |
5.8684 |
5.1923 |
| 1.7880 |
1.7880 |
1.1028 |
| H14 |
2.5590 |
2.1481 |
4.1324 |
3.2519 |
3.4647 |
3.8318 |
5.7394 |
5.1506 |
5.8684 |
6.7295 |
6.9602 |
6.1448 |
1.7880 |
| 1.7773 |
1.1075 |
| H15 |
2.5590 |
2.1481 |
4.1324 |
3.2519 |
3.4647 |
3.8318 |
5.7394 |
5.1506 |
5.8684 |
6.9602 |
6.7295 |
6.1448 |
1.7880 |
1.7773 |
|
1.1075 |
| C16 |
2.1973 |
1.4881 |
3.4948 |
2.5290 |
2.7218 |
3.0664 |
5.0201 |
4.4124 |
5.1923 |
6.1448 |
6.1448 |
5.4338 |
1.1028 |
1.1075 |
1.1075 |
|
Maximum atom distance is 6.9602Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
125.709 |
|
C4 |
C2 |
C16 |
126.261 |
|
C4 |
C6 |
C8 |
125.709 |
|
C6 |
C8 |
C12 |
126.261 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
118.240 |
|
H1 |
C2 |
C16 |
115.499 |
|
C2 |
C4 |
H3 |
117.785 |
|
C2 |
C16 |
H13 |
112.246 |
|
C2 |
C16 |
H14 |
110.848 |
|
C2 |
C16 |
H15 |
110.848 |
|
H3 |
C4 |
C6 |
116.506 |
|
C4 |
C6 |
H5 |
116.506 |
|
H5 |
C6 |
C8 |
117.785 |
|
C6 |
C8 |
H7 |
118.240 |
|
H7 |
C8 |
C12 |
115.499 |
|
C8 |
C12 |
H9 |
112.246 |
|
C8 |
C12 |
H10 |
110.848 |
|
C8 |
C12 |
H11 |
110.848 |
|
H9 |
C12 |
H10 |
107.982 |
|
H9 |
C12 |
H11 |
107.982 |
|
H10 |
C12 |
H11 |
106.714 |
|
H13 |
C16 |
H14 |
107.982 |
|
H13 |
C16 |
H15 |
107.982 |
|
H14 |
C16 |
H15 |
106.714 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.