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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 (1,3-Hexadiene, (E)-)
1A' CS
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+ INChIKey=AHAREKHAZNPPMI-AATRIKPKSA-N
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.1275 |
3.9525 |
0.0000 |
|
3.9506 |
0.1763 |
0.0000 |
| H2 |
1.3590 |
2.8786 |
0.0000 |
|
2.7658 |
1.5760 |
0.0000 |
| C3 |
0.2847 |
2.9593 |
0.0000 |
|
2.9287 |
0.5111 |
0.0000 |
| H4 |
-1.5636 |
2.0157 |
0.0000 |
|
2.1298 |
-1.4043 |
0.0000 |
| C5 |
-0.4921 |
1.8894 |
0.0000 |
|
1.9217 |
-0.3456 |
0.0000 |
| H6 |
1.0706 |
0.3860 |
0.0000 |
|
0.3027 |
1.0971 |
0.0000 |
| C7 |
0.0000 |
0.5078 |
0.0000 |
|
0.5063 |
0.0390 |
0.0000 |
| H8 |
-1.8634 |
-0.3827 |
0.0000 |
|
-0.2385 |
-1.8873 |
0.0000 |
| C9 |
-0.7956 |
-0.5501 |
0.0000 |
|
-0.4874 |
-0.8355 |
0.0000 |
| H10 |
-0.8434 |
-2.4776 |
0.8662 |
|
-2.4055 |
-1.0311 |
0.8662 |
| H11 |
-0.8434 |
-2.4776 |
-0.8662 |
|
-2.4055 |
-1.0311 |
-0.8662 |
| C12 |
-0.3877 |
-1.9994 |
0.0000 |
|
-1.9638 |
-0.5401 |
0.0000 |
| H13 |
1.2942 |
-3.3482 |
0.0000 |
|
-3.4377 |
1.0334 |
0.0000 |
| H14 |
1.5936 |
-1.8602 |
-0.8791 |
|
-1.9770 |
1.4461 |
-0.8791 |
| H15 |
1.5936 |
-1.8602 |
0.8791 |
|
-1.9770 |
1.4461 |
0.8791 |
| C16 |
1.1125 |
-2.2782 |
0.0000 |
|
-2.3568 |
0.9343 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
| 1.8338 |
1.0753 |
2.4112 |
2.0950 |
3.7624 |
3.4470 |
4.6699 |
4.5519 |
6.5276 |
6.5276 |
5.9576 |
7.4379 |
6.1255 |
6.1255 |
6.3528 |
| H2 |
1.8338 |
|
1.0773 |
3.0474 |
2.0988 |
2.5092 |
2.7327 |
4.5848 |
4.0495 |
5.8557 |
5.8557 |
5.1813 |
6.2272 |
4.8253 |
4.8253 |
5.1626 |
| C3 |
1.0753 |
1.0773 |
| 2.0753 |
1.3221 |
2.6907 |
2.4680 |
3.9729 |
3.6719 |
5.6199 |
5.6199 |
5.0041 |
6.3878 |
5.0708 |
5.0708 |
5.3025 |
| H4 |
2.4112 |
3.0474 |
2.0753 |
|
1.0789 |
3.0976 |
2.1722 |
2.4171 |
2.6782 |
4.6323 |
4.6323 |
4.1838 |
6.0778 |
5.0757 |
5.0757 |
5.0595 |
| C5 |
2.0950 |
2.0988 |
1.3221 |
1.0789 |
| 2.1685 |
1.4666 |
2.6539 |
2.4583 |
4.4659 |
4.4659 |
3.8903 |
5.5339 |
4.3798 |
4.3798 |
4.4658 |
| H6 |
3.7624 |
2.5092 |
2.6907 |
3.0976 |
2.1685 |
|
1.0775 |
3.0330 |
2.0878 |
3.5516 |
3.5516 |
2.7959 |
3.7409 |
2.4681 |
2.4681 |
2.6645 |
| C7 |
3.4470 |
2.7327 |
2.4680 |
2.1722 |
1.4666 |
1.0775 |
| 2.0653 |
1.3237 |
3.2209 |
3.2209 |
2.5371 |
4.0675 |
2.9866 |
2.9866 |
2.9999 |
| H8 |
4.6699 |
4.5848 |
3.9729 |
2.4171 |
2.6539 |
3.0330 |
2.0653 |
|
1.0808 |
2.4858 |
2.4858 |
2.1889 |
4.3319 |
3.8609 |
3.8609 |
3.5282 |
| C9 |
4.5519 |
4.0495 |
3.6719 |
2.6782 |
2.4583 |
2.0878 |
1.3237 |
1.0808 |
| 2.1137 |
2.1137 |
1.5057 |
3.4925 |
2.8631 |
2.8631 |
2.5743 |
| H10 |
6.5276 |
5.8557 |
5.6199 |
4.6323 |
4.4659 |
3.5516 |
3.2209 |
2.4858 |
2.1137 |
| 1.7323 |
1.0893 |
2.4653 |
3.0604 |
2.5140 |
2.1484 |
| H11 |
6.5276 |
5.8557 |
5.6199 |
4.6323 |
4.4659 |
3.5516 |
3.2209 |
2.4858 |
2.1137 |
1.7323 |
|
1.0893 |
2.4653 |
2.5140 |
3.0604 |
2.1484 |
| C12 |
5.9576 |
5.1813 |
5.0041 |
4.1838 |
3.8903 |
2.7959 |
2.5371 |
2.1889 |
1.5057 |
1.0893 |
1.0893 |
| 2.1560 |
2.1720 |
2.1720 |
1.5258 |
| H13 |
7.4379 |
6.2272 |
6.3878 |
6.0778 |
5.5339 |
3.7409 |
4.0675 |
4.3319 |
3.4925 |
2.4653 |
2.4653 |
2.1560 |
| 1.7541 |
1.7541 |
1.0854 |
| H14 |
6.1255 |
4.8253 |
5.0708 |
5.0757 |
4.3798 |
2.4681 |
2.9866 |
3.8609 |
2.8631 |
3.0604 |
2.5140 |
2.1720 |
1.7541 |
| 1.7582 |
1.0858 |
| H15 |
6.1255 |
4.8253 |
5.0708 |
5.0757 |
4.3798 |
2.4681 |
2.9866 |
3.8609 |
2.8631 |
2.5140 |
3.0604 |
2.1720 |
1.7541 |
1.7582 |
|
1.0858 |
| C16 |
6.3528 |
5.1626 |
5.3025 |
5.0595 |
4.4658 |
2.6645 |
2.9999 |
3.5282 |
2.5743 |
2.1484 |
2.1484 |
1.5258 |
1.0854 |
1.0858 |
1.0858 |
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Maximum atom distance is 7.4379Å
between atoms H1 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C5 |
C7 |
124.412 |
|
C5 |
C7 |
C9 |
123.448 |
|
C7 |
C9 |
C12 |
127.334 |
|
C9 |
C12 |
C16 |
116.245 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C3 |
H2 |
116.837 |
|
H1 |
C3 |
C5 |
121.478 |
|
H2 |
C3 |
C5 |
121.684 |
|
C3 |
C5 |
H4 |
119.263 |
|
H4 |
C5 |
C7 |
116.325 |
|
C5 |
C7 |
H6 |
116.097 |
|
H6 |
C7 |
C9 |
120.454 |
|
C7 |
C9 |
H8 |
118.039 |
|
H8 |
C9 |
C12 |
114.627 |
|
C9 |
C12 |
H10 |
108.011 |
|
C9 |
C12 |
H11 |
108.011 |
|
H10 |
C12 |
H11 |
105.342 |
|
H10 |
C12 |
C16 |
109.337 |
|
H11 |
C12 |
C16 |
109.337 |
|
C12 |
C16 |
H13 |
110.165 |
|
C12 |
C16 |
H14 |
111.428 |
|
C12 |
C16 |
H15 |
111.428 |
|
H13 |
C16 |
H14 |
107.778 |
|
H13 |
C16 |
H15 |
107.778 |
|
H14 |
C16 |
H15 |
108.116 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.