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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 (1,5-Hexadiene)
1Ag C2
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 INChIKey=PYGSKMBEVAICCR-UHFFFAOYSA-N
CCSD(T)=FULL/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4248 |
0.6425 |
-0.3119 |
|
-0.2357 |
-0.4714 |
0.6425 |
| C2 |
0.4248 |
-0.6425 |
-0.3119 |
|
-0.3791 |
0.3661 |
-0.6425 |
| C3 |
0.4248 |
1.8844 |
-0.3454 |
|
-0.4122 |
0.3604 |
1.8844 |
| C4 |
-0.4248 |
-1.8844 |
-0.3454 |
|
-0.2687 |
-0.4771 |
-1.8844 |
| C5 |
0.4468 |
2.8188 |
0.6181 |
|
0.5338 |
0.5447 |
2.8188 |
| C6 |
-0.4468 |
-2.8188 |
0.6181 |
|
0.6847 |
-0.3360 |
-2.8188 |
| H7 |
-1.0965 |
0.6275 |
-1.1866 |
|
-0.9845 |
-1.2811 |
0.6275 |
| H8 |
-1.0676 |
0.6539 |
0.5810 |
|
0.7529 |
-0.9541 |
0.6539 |
| H9 |
1.0965 |
-0.6275 |
-1.1866 |
|
-1.3547 |
0.8804 |
-0.6275 |
| H10 |
1.0676 |
-0.6539 |
0.5810 |
|
0.3924 |
1.1503 |
-0.6539 |
| H11 |
1.0739 |
2.0014 |
-1.2191 |
|
-1.3829 |
0.8527 |
2.0014 |
| H12 |
-1.0739 |
-2.0014 |
-1.2191 |
|
-1.0203 |
-1.2643 |
-2.0014 |
| H13 |
1.0882 |
3.6967 |
0.5538 |
|
0.3621 |
1.1661 |
3.6967 |
| H14 |
-0.1822 |
2.7384 |
1.5058 |
|
1.5149 |
0.0747 |
2.7384 |
| H15 |
-1.0882 |
-3.6967 |
0.5538 |
|
0.7295 |
-0.9791 |
-3.6967 |
| H16 |
0.1822 |
-2.7384 |
1.5058 |
|
1.4534 |
0.4338 |
-2.7384 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5406 |
1.5051 |
2.5272 |
2.5220 |
3.5841 |
1.1030 |
1.1002 |
2.1662 |
2.1692 |
2.2172 |
2.8697 |
3.5166 |
2.7848 |
4.4742 |
3.8862 |
| C2 |
1.5406 |
| 2.5272 |
1.5051 |
3.5841 |
2.5220 |
2.1662 |
2.1692 |
1.1030 |
1.1002 |
2.8697 |
2.2172 |
4.4742 |
3.8862 |
3.5166 |
2.7848 |
| C3 |
1.5051 |
2.5272 |
| 3.8635 |
1.3423 |
4.8794 |
2.1452 |
2.1447 |
2.7328 |
2.7775 |
1.0947 |
4.2556 |
2.1291 |
2.1271 |
5.8521 |
4.9856 |
| C4 |
2.5272 |
1.5051 |
3.8635 |
| 4.8794 |
1.3423 |
2.7328 |
2.7775 |
2.1452 |
2.1447 |
4.2556 |
1.0947 |
5.8521 |
4.9856 |
2.1291 |
2.1271 |
| C5 |
2.5220 |
3.5841 |
1.3423 |
4.8794 |
| 5.7079 |
3.2312 |
2.6422 |
3.9441 |
3.5279 |
2.1064 |
5.3780 |
1.0892 |
1.0908 |
6.6942 |
5.6338 |
| C6 |
3.5841 |
2.5220 |
4.8794 |
1.3423 |
5.7079 |
| 3.9441 |
3.5279 |
3.2312 |
2.6422 |
5.3780 |
2.1064 |
6.6942 |
5.6338 |
1.0892 |
1.0908 |
| H7 |
1.1030 |
2.1662 |
2.1452 |
2.7328 |
3.2312 |
3.9441 |
| 1.7681 |
2.5266 |
3.0740 |
2.5689 |
2.6292 |
4.1499 |
3.5413 |
4.6613 |
4.4959 |
| H8 |
1.1002 |
2.1692 |
2.1447 |
2.7775 |
2.6422 |
3.5279 |
1.7681 |
| 3.0740 |
2.5039 |
3.1052 |
3.2080 |
3.7292 |
2.4462 |
4.3508 |
3.7316 |
| H9 |
2.1662 |
1.1030 |
2.7328 |
2.1452 |
3.9441 |
3.2312 |
2.5266 |
3.0740 |
| 1.7681 |
2.6292 |
2.5689 |
4.6613 |
4.4959 |
4.1499 |
3.5413 |
| H10 |
2.1692 |
1.1002 |
2.7775 |
2.1447 |
3.5279 |
2.6422 |
3.0740 |
2.5039 |
1.7681 |
| 3.2080 |
3.1052 |
4.3508 |
3.7316 |
3.7292 |
2.4462 |
| H11 |
2.2172 |
2.8697 |
1.0947 |
4.2556 |
2.1064 |
5.3780 |
2.5689 |
3.1052 |
2.6292 |
3.2080 |
| 4.5427 |
2.4530 |
3.0897 |
6.3472 |
5.5395 |
| H12 |
2.8697 |
2.2172 |
4.2556 |
1.0947 |
5.3780 |
2.1064 |
2.6292 |
3.2080 |
2.5689 |
3.1052 |
4.5427 |
| 6.3472 |
5.5395 |
2.4530 |
3.0897 |
| H13 |
3.5166 |
4.4742 |
2.1291 |
5.8521 |
1.0892 |
6.6942 |
4.1499 |
3.7292 |
4.6613 |
4.3508 |
2.4530 |
6.3472 |
| 1.8544 |
7.7071 |
6.5679 |
| H14 |
2.7848 |
3.8862 |
2.1271 |
4.9856 |
1.0908 |
5.6338 |
3.5413 |
2.4462 |
4.4959 |
3.7316 |
3.0897 |
5.5395 |
1.8544 |
| 6.5679 |
5.4889 |
| H15 |
4.4742 |
3.5166 |
5.8521 |
2.1291 |
6.6942 |
1.0892 |
4.6613 |
4.3508 |
4.1499 |
3.7292 |
6.3472 |
2.4530 |
7.7071 |
6.5679 |
| 1.8544 |
| H16 |
3.8862 |
2.7848 |
4.9856 |
2.1271 |
5.6338 |
1.0908 |
4.4959 |
3.7316 |
3.5413 |
2.4462 |
5.5395 |
3.0897 |
6.5679 |
5.4889 |
1.8544 |
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Maximum atom distance is 7.7071Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.142 |
|
C1 |
C3 |
C5 |
124.580 |
|
C2 |
C1 |
C3 |
112.142 |
|
C2 |
C4 |
C6 |
124.580 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.932 |
|
C1 |
C2 |
H10 |
109.319 |
|
C1 |
C3 |
H11 |
116.148 |
|
C2 |
C1 |
H7 |
108.932 |
|
C2 |
C1 |
H8 |
109.319 |
|
C2 |
C4 |
H12 |
116.148 |
|
C3 |
C1 |
H7 |
109.716 |
|
C3 |
C1 |
H8 |
109.836 |
|
C3 |
C5 |
H13 |
121.886 |
|
C3 |
C5 |
H14 |
121.559 |
|
C4 |
C2 |
H9 |
109.716 |
|
C4 |
C2 |
H10 |
109.836 |
|
C4 |
C6 |
H15 |
121.886 |
|
C4 |
C6 |
H16 |
121.559 |
|
C5 |
C3 |
H11 |
119.263 |
|
C6 |
C4 |
H12 |
119.263 |
|
H7 |
C1 |
H8 |
106.743 |
|
H9 |
C2 |
H10 |
106.743 |
|
H13 |
C5 |
H14 |
116.554 |
|
H15 |
C6 |
H16 |
116.554 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.