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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 (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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.9012 |
2.6053 |
0.0000 |
|
2.1927 |
-1.6708 |
0.0000 |
| C2 |
-1.0810 |
1.5297 |
0.0000 |
|
1.7470 |
-0.6756 |
0.0000 |
| H3 |
0.9733 |
1.2139 |
0.0000 |
|
-0.1386 |
-1.5497 |
0.0000 |
| C4 |
0.0000 |
0.7264 |
0.0000 |
|
0.4021 |
-0.6049 |
0.0000 |
| H5 |
-0.9733 |
-1.2139 |
0.0000 |
|
0.1386 |
1.5498 |
0.0000 |
| C6 |
0.0000 |
-0.7264 |
0.0000 |
|
-0.4021 |
0.6049 |
0.0000 |
| H7 |
0.9012 |
-2.6053 |
0.0000 |
|
-2.1927 |
1.6708 |
0.0000 |
| C8 |
1.0810 |
-1.5297 |
0.0000 |
|
-1.7470 |
0.6756 |
0.0000 |
| H9 |
2.6731 |
-0.0501 |
0.0000 |
|
-2.2539 |
-1.4380 |
0.0000 |
| H10 |
3.0398 |
-1.5419 |
0.8797 |
|
-3.3851 |
-0.3985 |
0.8797 |
| H11 |
3.0398 |
-1.5419 |
-0.8797 |
|
-3.3851 |
-0.3985 |
-0.8797 |
| C12 |
2.5242 |
-1.1328 |
0.0000 |
|
-2.7293 |
-0.4539 |
0.0000 |
| H13 |
-2.6731 |
0.0501 |
0.0000 |
|
2.2539 |
1.4380 |
0.0000 |
| H14 |
-3.0398 |
1.5419 |
0.8796 |
|
3.3851 |
0.3985 |
0.8796 |
| H15 |
-3.0398 |
1.5419 |
-0.8796 |
|
3.3851 |
0.3985 |
-0.8796 |
| C16 |
-2.5242 |
1.1328 |
0.0000 |
|
2.7293 |
0.4538 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0904 |
2.3344 |
2.0838 |
3.8199 |
3.4514 |
5.5134 |
4.5855 |
4.4527 |
5.7883 |
5.7883 |
5.0702 |
3.1094 |
2.5452 |
2.5452 |
2.1914 |
| C2 |
1.0904 |
| 2.0784 |
1.3468 |
2.7458 |
2.5017 |
4.5855 |
3.7463 |
4.0730 |
5.2144 |
5.2144 |
4.4818 |
2.1735 |
2.1473 |
2.1473 |
1.4968 |
| H3 |
2.3344 |
2.0784 |
|
1.0886 |
3.1119 |
2.1707 |
3.8199 |
2.7458 |
2.1182 |
3.5551 |
3.5551 |
2.8129 |
3.8276 |
4.1214 |
4.1214 |
3.4985 |
| C4 |
2.0838 |
1.3468 |
1.0886 |
| 2.1707 |
1.4527 |
3.4514 |
2.5017 |
2.7836 |
3.8935 |
3.8935 |
3.1350 |
2.7573 |
3.2679 |
3.2679 |
2.5567 |
| H5 |
3.8199 |
2.7458 |
3.1119 |
2.1707 |
|
1.0886 |
2.3344 |
2.0784 |
3.8276 |
4.1214 |
4.1214 |
3.4985 |
2.1183 |
3.5551 |
3.5551 |
2.8129 |
| C6 |
3.4514 |
2.5017 |
2.1707 |
1.4527 |
1.0886 |
| 2.0838 |
1.3468 |
2.7573 |
3.2679 |
3.2679 |
2.5567 |
2.7836 |
3.8935 |
3.8935 |
3.1350 |
| H7 |
5.5134 |
4.5855 |
3.8199 |
3.4514 |
2.3344 |
2.0838 |
|
1.0904 |
3.1094 |
2.5452 |
2.5452 |
2.1914 |
4.4527 |
5.7883 |
5.7883 |
5.0702 |
| C8 |
4.5855 |
3.7463 |
2.7458 |
2.5017 |
2.0784 |
1.3468 |
1.0904 |
| 2.1735 |
2.1473 |
2.1473 |
1.4968 |
4.0730 |
5.2144 |
5.2144 |
4.4818 |
| H9 |
4.4527 |
4.0730 |
2.1182 |
2.7836 |
3.8276 |
2.7573 |
3.1094 |
2.1735 |
| 1.7702 |
1.7702 |
1.0929 |
5.3471 |
5.9954 |
5.9954 |
5.3302 |
| H10 |
5.7883 |
5.2144 |
3.5551 |
3.8935 |
4.1214 |
3.2679 |
2.5452 |
2.1473 |
1.7702 |
| 1.7593 |
1.0986 |
5.9954 |
6.8170 |
7.0403 |
6.2359 |
| H11 |
5.7883 |
5.2144 |
3.5551 |
3.8935 |
4.1214 |
3.2679 |
2.5452 |
2.1473 |
1.7702 |
1.7593 |
|
1.0986 |
5.9954 |
7.0403 |
6.8170 |
6.2359 |
| C12 |
5.0702 |
4.4818 |
2.8129 |
3.1350 |
3.4985 |
2.5567 |
2.1914 |
1.4968 |
1.0929 |
1.0986 |
1.0986 |
| 5.3302 |
6.2359 |
6.2359 |
5.5335 |
| H13 |
3.1094 |
2.1735 |
3.8276 |
2.7573 |
2.1183 |
2.7836 |
4.4527 |
4.0730 |
5.3471 |
5.9954 |
5.9954 |
5.3302 |
| 1.7702 |
1.7702 |
1.0929 |
| H14 |
2.5452 |
2.1473 |
4.1214 |
3.2679 |
3.5551 |
3.8935 |
5.7883 |
5.2144 |
5.9954 |
6.8170 |
7.0403 |
6.2359 |
1.7702 |
| 1.7593 |
1.0986 |
| H15 |
2.5452 |
2.1473 |
4.1214 |
3.2679 |
3.5551 |
3.8935 |
5.7883 |
5.2144 |
5.9954 |
7.0403 |
6.8170 |
6.2359 |
1.7702 |
1.7593 |
|
1.0986 |
| C16 |
2.1914 |
1.4968 |
3.4985 |
2.5567 |
2.8129 |
3.1350 |
5.0702 |
4.4818 |
5.3302 |
6.2359 |
6.2359 |
5.5335 |
1.0929 |
1.0986 |
1.0986 |
|
Maximum atom distance is 7.0403Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
126.619 |
|
C4 |
C2 |
C16 |
128.003 |
|
C4 |
C6 |
C8 |
126.619 |
|
C6 |
C8 |
C12 |
128.003 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
117.129 |
|
H1 |
C2 |
C16 |
114.868 |
|
C2 |
C4 |
H3 |
116.774 |
|
C2 |
C16 |
H13 |
113.207 |
|
C2 |
C16 |
H14 |
110.715 |
|
C2 |
C16 |
H15 |
110.715 |
|
H3 |
C4 |
C6 |
116.607 |
|
C4 |
C6 |
H5 |
116.607 |
|
H5 |
C6 |
C8 |
116.774 |
|
C6 |
C8 |
H7 |
117.129 |
|
H7 |
C8 |
C12 |
114.868 |
|
C8 |
C12 |
H9 |
113.207 |
|
C8 |
C12 |
H10 |
110.715 |
|
C8 |
C12 |
H11 |
110.715 |
|
H9 |
C12 |
H10 |
107.758 |
|
H9 |
C12 |
H11 |
107.758 |
|
H10 |
C12 |
H11 |
106.392 |
|
H13 |
C16 |
H14 |
107.758 |
|
H13 |
C16 |
H15 |
107.758 |
|
H14 |
C16 |
H15 |
106.392 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.