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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.9249 |
-2.6060 |
0.0000 |
|
2.1964 |
-1.6800 |
0.0000 |
| C2 |
1.0945 |
-1.5355 |
0.0000 |
|
1.7548 |
-0.6903 |
0.0000 |
| H3 |
-0.9626 |
-1.2316 |
0.0000 |
|
-0.1353 |
-1.5572 |
0.0000 |
| C4 |
-0.0000 |
-0.7420 |
0.0000 |
|
0.4046 |
-0.6219 |
0.0000 |
| H5 |
0.9626 |
1.2315 |
0.0000 |
|
0.1353 |
1.5572 |
0.0000 |
| C6 |
0.0000 |
0.7419 |
0.0000 |
|
-0.4046 |
0.6219 |
0.0000 |
| H7 |
-0.9249 |
2.6059 |
0.0000 |
|
-2.1963 |
1.6800 |
0.0000 |
| C8 |
-1.0945 |
1.5355 |
0.0000 |
|
-1.7547 |
0.6903 |
0.0000 |
| H9 |
-2.6891 |
0.0385 |
0.0000 |
|
-2.2751 |
-1.4341 |
0.0000 |
| H10 |
-3.0615 |
1.5228 |
0.8796 |
|
-3.3967 |
-0.3930 |
0.8796 |
| H11 |
-3.0615 |
1.5228 |
-0.8796 |
|
-3.3967 |
-0.3930 |
-0.8796 |
| C12 |
-2.5550 |
1.1172 |
0.0000 |
|
-2.7509 |
-0.4569 |
0.0000 |
| H13 |
2.6891 |
-0.0385 |
0.0000 |
|
2.2750 |
1.4341 |
0.0000 |
| H14 |
3.0615 |
-1.5228 |
0.8796 |
|
3.3967 |
0.3930 |
0.8796 |
| H15 |
3.0615 |
-1.5228 |
-0.8796 |
|
3.3967 |
0.3930 |
-0.8796 |
| C16 |
2.5550 |
-1.1171 |
0.0000 |
|
2.7509 |
0.4569 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0838 |
2.3349 |
2.0809 |
3.8377 |
3.4733 |
5.5304 |
4.6076 |
4.4782 |
5.8062 |
5.8062 |
5.0962 |
3.1152 |
2.5519 |
2.5519 |
2.2077 |
| C2 |
1.0838 |
| 2.0794 |
1.3519 |
2.7702 |
2.5268 |
4.6075 |
3.7713 |
4.0979 |
5.2344 |
5.2344 |
4.5117 |
2.1872 |
2.1548 |
2.1548 |
1.5193 |
| H3 |
2.3349 |
2.0794 |
|
1.0799 |
3.1262 |
2.1958 |
3.8377 |
2.7702 |
2.1434 |
3.5729 |
3.5729 |
2.8377 |
3.8416 |
4.1294 |
4.1294 |
3.5195 |
| C4 |
2.0809 |
1.3519 |
1.0799 |
| 2.1957 |
1.4839 |
3.4733 |
2.5268 |
2.8001 |
3.9084 |
3.9084 |
3.1598 |
2.7796 |
3.2797 |
3.2797 |
2.5824 |
| H5 |
3.8377 |
2.7702 |
3.1262 |
2.1957 |
|
1.0799 |
2.3349 |
2.0794 |
3.8416 |
4.1294 |
4.1294 |
3.5195 |
2.1433 |
3.5729 |
3.5729 |
2.8376 |
| C6 |
3.4733 |
2.5268 |
2.1958 |
1.4839 |
1.0799 |
| 2.0808 |
1.3519 |
2.7796 |
3.2797 |
3.2797 |
2.5824 |
2.8000 |
3.9084 |
3.9084 |
3.1598 |
| H7 |
5.5304 |
4.6075 |
3.8377 |
3.4733 |
2.3349 |
2.0808 |
|
1.0838 |
3.1152 |
2.5519 |
2.5519 |
2.2077 |
4.4781 |
5.8062 |
5.8062 |
5.0962 |
| C8 |
4.6076 |
3.7713 |
2.7702 |
2.5268 |
2.0794 |
1.3519 |
1.0838 |
| 2.1872 |
2.1548 |
2.1548 |
1.5193 |
4.0979 |
5.2344 |
5.2344 |
4.5117 |
| H9 |
4.4782 |
4.0979 |
2.1434 |
2.8001 |
3.8416 |
2.7796 |
3.1152 |
2.1872 |
| 1.7651 |
1.7651 |
1.0870 |
5.3787 |
6.0234 |
6.0234 |
5.3699 |
| H10 |
5.8062 |
5.2344 |
3.5729 |
3.9084 |
4.1294 |
3.2797 |
2.5519 |
2.1548 |
1.7651 |
| 1.7592 |
1.0931 |
6.0233 |
6.8387 |
7.0613 |
6.2681 |
| H11 |
5.8062 |
5.2344 |
3.5729 |
3.9084 |
4.1294 |
3.2797 |
2.5519 |
2.1548 |
1.7651 |
1.7592 |
|
1.0931 |
6.0233 |
7.0613 |
6.8387 |
6.2681 |
| C12 |
5.0962 |
4.5117 |
2.8377 |
3.1598 |
3.5195 |
2.5824 |
2.2077 |
1.5193 |
1.0870 |
1.0931 |
1.0931 |
| 5.3699 |
6.2681 |
6.2681 |
5.5772 |
| H13 |
3.1152 |
2.1872 |
3.8416 |
2.7796 |
2.1433 |
2.8000 |
4.4781 |
4.0979 |
5.3787 |
6.0233 |
6.0233 |
5.3699 |
| 1.7651 |
1.7651 |
1.0870 |
| H14 |
2.5519 |
2.1548 |
4.1294 |
3.2797 |
3.5729 |
3.9084 |
5.8062 |
5.2344 |
6.0234 |
6.8387 |
7.0613 |
6.2681 |
1.7651 |
| 1.7592 |
1.0931 |
| H15 |
2.5519 |
2.1548 |
4.1294 |
3.2797 |
3.5729 |
3.9084 |
5.8062 |
5.2344 |
6.0234 |
7.0613 |
6.8387 |
6.2681 |
1.7651 |
1.7592 |
|
1.0931 |
| C16 |
2.2077 |
1.5193 |
3.5195 |
2.5824 |
2.8376 |
3.1598 |
5.0962 |
4.5117 |
5.3699 |
6.2681 |
6.2681 |
5.5772 |
1.0870 |
1.0931 |
1.0931 |
|
Maximum atom distance is 7.0613Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
125.943 |
|
C4 |
C2 |
C16 |
128.073 |
|
C4 |
C6 |
C8 |
125.943 |
|
C6 |
C8 |
C12 |
128.074 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
116.941 |
|
H1 |
C2 |
C16 |
114.986 |
|
C2 |
C4 |
H3 |
117.097 |
|
C2 |
C16 |
H13 |
113.067 |
|
C2 |
C16 |
H14 |
110.076 |
|
C2 |
C16 |
H15 |
110.076 |
|
H3 |
C4 |
C6 |
116.960 |
|
C4 |
C6 |
H5 |
116.959 |
|
H5 |
C6 |
C8 |
117.097 |
|
C6 |
C8 |
H7 |
116.941 |
|
H7 |
C8 |
C12 |
114.985 |
|
C8 |
C12 |
H9 |
113.068 |
|
C8 |
C12 |
H10 |
110.076 |
|
C8 |
C12 |
H11 |
110.076 |
|
H9 |
C12 |
H10 |
108.128 |
|
H9 |
C12 |
H11 |
108.128 |
|
H10 |
C12 |
H11 |
107.164 |
|
H13 |
C16 |
H14 |
108.128 |
|
H13 |
C16 |
H15 |
108.128 |
|
H14 |
C16 |
H15 |
107.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.