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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.4383 |
-1.3205 |
0.0000 |
|
1.3105 |
2.4437 |
0.0000 |
| C2 |
-1.3427 |
-1.3238 |
0.0000 |
|
0.3936 |
1.8441 |
0.0000 |
| H3 |
-1.3591 |
0.7656 |
0.0000 |
|
1.5562 |
0.1078 |
0.0000 |
| C4 |
-0.7180 |
-0.1210 |
0.0000 |
|
0.5332 |
0.4958 |
0.0000 |
| H5 |
1.3591 |
-0.7656 |
0.0000 |
|
-1.5562 |
-0.1078 |
0.0000 |
| C6 |
0.7180 |
0.1210 |
0.0000 |
|
-0.5332 |
-0.4958 |
0.0000 |
| H7 |
2.4383 |
1.3205 |
0.0000 |
|
-1.3105 |
-2.4437 |
0.0000 |
| C8 |
1.3427 |
1.3238 |
0.0000 |
|
-0.3936 |
-1.8441 |
0.0000 |
| H9 |
-0.3804 |
2.6736 |
0.0000 |
|
1.7878 |
-2.0240 |
0.0000 |
| H10 |
1.0431 |
3.2757 |
0.8829 |
|
0.9300 |
-3.3096 |
0.8829 |
| H11 |
1.0431 |
3.2757 |
-0.8829 |
|
0.9300 |
-3.3096 |
-0.8829 |
| C12 |
0.7180 |
2.6963 |
0.0000 |
|
0.8829 |
-2.6469 |
0.0000 |
| H13 |
0.3804 |
-2.6736 |
0.0000 |
|
-1.7878 |
2.0240 |
0.0000 |
| H14 |
-1.0431 |
-3.2757 |
0.8829 |
|
-0.9300 |
3.3096 |
0.8829 |
| H15 |
-1.0431 |
-3.2757 |
-0.8829 |
|
-0.9300 |
3.3096 |
-0.8829 |
| C16 |
-0.7180 |
-2.6963 |
0.0000 |
|
-0.8829 |
2.6469 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0955 |
2.3487 |
2.0972 |
3.8377 |
3.4698 |
5.5458 |
4.6140 |
4.4931 |
5.8331 |
5.8331 |
5.1085 |
3.1266 |
2.5591 |
2.5591 |
2.2028 |
| C2 |
1.0955 |
| 2.0895 |
1.3554 |
2.7589 |
2.5168 |
4.6140 |
3.7712 |
4.1116 |
5.2562 |
5.2562 |
4.5175 |
2.1888 |
2.1631 |
2.1631 |
1.5080 |
| H3 |
2.3487 |
2.0895 |
|
1.0941 |
3.1198 |
2.1748 |
3.8377 |
2.7589 |
2.1444 |
3.5848 |
3.5848 |
2.8358 |
3.8541 |
4.1487 |
4.1487 |
3.5208 |
| C4 |
2.0972 |
1.3554 |
1.0941 |
| 2.1748 |
1.4562 |
3.4698 |
2.5168 |
2.8149 |
3.9266 |
3.9266 |
3.1621 |
2.7789 |
3.2921 |
3.2921 |
2.5753 |
| H5 |
3.8377 |
2.7589 |
3.1198 |
2.1748 |
|
1.0941 |
2.3487 |
2.0895 |
3.8541 |
4.1487 |
4.1487 |
3.5208 |
2.1444 |
3.5848 |
3.5848 |
2.8358 |
| C6 |
3.4698 |
2.5168 |
2.1748 |
1.4562 |
1.0941 |
| 2.0972 |
1.3554 |
2.7789 |
3.2921 |
3.2921 |
2.5753 |
2.8149 |
3.9266 |
3.9266 |
3.1621 |
| H7 |
5.5458 |
4.6140 |
3.8377 |
3.4698 |
2.3487 |
2.0972 |
|
1.0955 |
3.1266 |
2.5591 |
2.5591 |
2.2028 |
4.4931 |
5.8331 |
5.8331 |
5.1085 |
| C8 |
4.6140 |
3.7712 |
2.7589 |
2.5168 |
2.0895 |
1.3554 |
1.0955 |
| 2.1888 |
2.1631 |
2.1631 |
1.5080 |
4.1116 |
5.2562 |
5.2562 |
4.5175 |
| H9 |
4.4931 |
4.1116 |
2.1444 |
2.8149 |
3.8541 |
2.7789 |
3.1266 |
2.1888 |
| 1.7800 |
1.7800 |
1.0986 |
5.4010 |
6.0509 |
6.0509 |
5.3805 |
| H10 |
5.8331 |
5.2562 |
3.5848 |
3.9266 |
4.1487 |
3.2921 |
2.5591 |
2.1631 |
1.7800 |
| 1.7658 |
1.1050 |
6.0509 |
6.8756 |
7.0987 |
6.2886 |
| H11 |
5.8331 |
5.2562 |
3.5848 |
3.9266 |
4.1487 |
3.2921 |
2.5591 |
2.1631 |
1.7800 |
1.7658 |
|
1.1050 |
6.0509 |
7.0987 |
6.8756 |
6.2886 |
| C12 |
5.1085 |
4.5175 |
2.8358 |
3.1621 |
3.5208 |
2.5753 |
2.2028 |
1.5080 |
1.0986 |
1.1050 |
1.1050 |
| 5.3805 |
6.2886 |
6.2886 |
5.5805 |
| H13 |
3.1266 |
2.1888 |
3.8541 |
2.7789 |
2.1444 |
2.8149 |
4.4931 |
4.1116 |
5.4010 |
6.0509 |
6.0509 |
5.3805 |
| 1.7800 |
1.7800 |
1.0986 |
| H14 |
2.5591 |
2.1631 |
4.1487 |
3.2921 |
3.5848 |
3.9266 |
5.8331 |
5.2562 |
6.0509 |
6.8756 |
7.0987 |
6.2886 |
1.7800 |
| 1.7658 |
1.1050 |
| H15 |
2.5591 |
2.1631 |
4.1487 |
3.2921 |
3.5848 |
3.9266 |
5.8331 |
5.2562 |
6.0509 |
7.0987 |
6.8756 |
6.2886 |
1.7800 |
1.7658 |
|
1.1050 |
| C16 |
2.2028 |
1.5080 |
3.5208 |
2.5753 |
2.8358 |
3.1621 |
5.1085 |
4.5175 |
5.3805 |
6.2886 |
6.2886 |
5.5805 |
1.0986 |
1.1050 |
1.1050 |
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Maximum atom distance is 7.0987Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
127.012 |
|
C4 |
C2 |
C16 |
128.077 |
|
C4 |
C6 |
C8 |
127.012 |
|
C6 |
C8 |
C12 |
128.077 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
117.273 |
|
H1 |
C2 |
C16 |
114.650 |
|
C2 |
C4 |
H3 |
116.680 |
|
C2 |
C16 |
H13 |
113.290 |
|
C2 |
C16 |
H14 |
110.816 |
|
C2 |
C16 |
H15 |
110.816 |
|
H3 |
C4 |
C6 |
116.308 |
|
C4 |
C6 |
H5 |
116.308 |
|
H5 |
C6 |
C8 |
116.680 |
|
C6 |
C8 |
H7 |
117.273 |
|
H7 |
C8 |
C12 |
114.650 |
|
C8 |
C12 |
H9 |
113.290 |
|
C8 |
C12 |
H10 |
110.816 |
|
C8 |
C12 |
H11 |
110.816 |
|
H9 |
C12 |
H10 |
107.758 |
|
H9 |
C12 |
H11 |
107.758 |
|
H10 |
C12 |
H11 |
106.076 |
|
H13 |
C16 |
H14 |
107.758 |
|
H13 |
C16 |
H15 |
107.758 |
|
H14 |
C16 |
H15 |
106.076 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.