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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
B3PW91/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4218 |
0.6454 |
-0.2951 |
|
-0.2268 |
-0.4621 |
0.6454 |
| C2 |
0.4218 |
-0.6454 |
-0.2951 |
|
-0.3564 |
0.3714 |
-0.6454 |
| C3 |
0.4218 |
1.8851 |
-0.3368 |
|
-0.3976 |
0.3650 |
1.8851 |
| C4 |
-0.4218 |
-1.8851 |
-0.3368 |
|
-0.2679 |
-0.4685 |
-1.8851 |
| C5 |
0.4369 |
2.8361 |
0.5970 |
|
0.5227 |
0.5235 |
2.8361 |
| C6 |
-0.4369 |
-2.8361 |
0.5970 |
|
0.6570 |
-0.3399 |
-2.8361 |
| H7 |
-1.0891 |
0.6273 |
-1.1706 |
|
-0.9893 |
-1.2561 |
0.6273 |
| H8 |
-1.0680 |
0.6588 |
0.5912 |
|
0.7483 |
-0.9645 |
0.6588 |
| H9 |
1.0891 |
-0.6273 |
-1.1706 |
|
-1.3241 |
0.8963 |
-0.6273 |
| H10 |
1.0680 |
-0.6588 |
0.5912 |
|
0.4200 |
1.1462 |
-0.6588 |
| H11 |
1.0748 |
1.9867 |
-1.2064 |
|
-1.3572 |
0.8766 |
1.9867 |
| H12 |
-1.0748 |
-1.9867 |
-1.2064 |
|
-1.0268 |
-1.2474 |
-1.9867 |
| H13 |
1.0757 |
3.7117 |
0.5134 |
|
0.3419 |
1.1419 |
3.7117 |
| H14 |
-0.1945 |
2.7763 |
1.4819 |
|
1.4942 |
0.0356 |
2.7763 |
| H15 |
-1.0757 |
-3.7117 |
0.5134 |
|
0.6726 |
-0.9840 |
-3.7117 |
| H16 |
0.1945 |
-2.7763 |
1.4819 |
|
1.4344 |
0.4200 |
-2.7763 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5420 |
1.5000 |
2.5309 |
2.5164 |
3.5940 |
1.1010 |
1.0969 |
2.1608 |
2.1693 |
2.2066 |
2.8609 |
3.5069 |
2.7839 |
4.4794 |
3.9046 |
| C2 |
1.5420 |
| 2.5309 |
1.5000 |
3.5940 |
2.5164 |
2.1608 |
2.1693 |
1.1010 |
1.0969 |
2.8609 |
2.2066 |
4.4794 |
3.9046 |
3.5069 |
2.7839 |
| C3 |
1.5000 |
2.5309 |
| 3.8634 |
1.3328 |
4.8886 |
2.1355 |
2.1411 |
2.7300 |
2.7839 |
1.0922 |
4.2410 |
2.1182 |
2.1170 |
5.8557 |
5.0088 |
| C4 |
2.5309 |
1.5000 |
3.8634 |
| 4.8886 |
1.3328 |
2.7300 |
2.7839 |
2.1355 |
2.1411 |
4.2410 |
1.0922 |
5.8557 |
5.0088 |
2.1182 |
2.1170 |
| C5 |
2.5164 |
3.5940 |
1.3328 |
4.8886 |
| 5.7390 |
3.2143 |
2.6468 |
3.9427 |
3.5514 |
2.0929 |
5.3662 |
1.0871 |
1.0887 |
6.7207 |
5.6869 |
| C6 |
3.5940 |
2.5164 |
4.8886 |
1.3328 |
5.7390 |
| 3.9427 |
3.5514 |
3.2143 |
2.6468 |
5.3662 |
2.0929 |
6.7207 |
5.6869 |
1.0871 |
1.0887 |
| H7 |
1.1010 |
2.1608 |
2.1355 |
2.7300 |
3.2143 |
3.9427 |
| 1.7622 |
2.5137 |
3.0678 |
2.5557 |
2.6142 |
4.1274 |
3.5291 |
4.6543 |
4.5020 |
| H8 |
1.0969 |
2.1693 |
2.1411 |
2.7839 |
2.6468 |
3.5514 |
1.7622 |
| 3.0678 |
2.5097 |
3.0961 |
3.1984 |
3.7312 |
2.4577 |
4.3712 |
3.7666 |
| H9 |
2.1608 |
1.1010 |
2.7300 |
2.1355 |
3.9427 |
3.2143 |
2.5137 |
3.0678 |
| 1.7622 |
2.6142 |
2.5557 |
4.6543 |
4.5020 |
4.1274 |
3.5291 |
| H10 |
2.1693 |
1.0969 |
2.7839 |
2.1411 |
3.5514 |
2.6468 |
3.0678 |
2.5097 |
1.7622 |
| 3.1984 |
3.0961 |
4.3712 |
3.7666 |
3.7312 |
2.4577 |
| H11 |
2.2066 |
2.8609 |
1.0922 |
4.2410 |
2.0929 |
5.3662 |
2.5557 |
3.0961 |
2.6142 |
3.1984 |
| 4.5175 |
2.4358 |
3.0759 |
6.3288 |
5.5396 |
| H12 |
2.8609 |
2.2066 |
4.2410 |
1.0922 |
5.3662 |
2.0929 |
2.6142 |
3.1984 |
2.5557 |
3.0961 |
4.5175 |
| 6.3288 |
5.5396 |
2.4358 |
3.0759 |
| H13 |
3.5069 |
4.4794 |
2.1182 |
5.8557 |
1.0871 |
6.7207 |
4.1274 |
3.7312 |
4.6543 |
4.3712 |
2.4358 |
6.3288 |
| 1.8511 |
7.7288 |
6.6188 |
| H14 |
2.7839 |
3.9046 |
2.1170 |
5.0088 |
1.0887 |
5.6869 |
3.5291 |
2.4577 |
4.5020 |
3.7666 |
3.0759 |
5.5396 |
1.8511 |
| 6.6188 |
5.5662 |
| H15 |
4.4794 |
3.5069 |
5.8557 |
2.1182 |
6.7207 |
1.0871 |
4.6543 |
4.3712 |
4.1274 |
3.7312 |
6.3288 |
2.4358 |
7.7288 |
6.6188 |
| 1.8511 |
| H16 |
3.9046 |
2.7839 |
5.0088 |
2.1170 |
5.6869 |
1.0887 |
4.5020 |
3.7666 |
3.5291 |
2.4577 |
5.5396 |
3.0759 |
6.6188 |
5.5662 |
1.8511 |
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Maximum atom distance is 7.7288Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.593 |
|
C1 |
C3 |
C5 |
125.211 |
|
C2 |
C1 |
C3 |
112.593 |
|
C2 |
C4 |
C6 |
125.211 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.530 |
|
C1 |
C2 |
H10 |
109.420 |
|
C1 |
C3 |
H11 |
115.796 |
|
C2 |
C1 |
H7 |
108.530 |
|
C2 |
C1 |
H8 |
109.420 |
|
C2 |
C4 |
H12 |
115.796 |
|
C3 |
C1 |
H7 |
109.414 |
|
C3 |
C1 |
H8 |
110.099 |
|
C3 |
C5 |
H13 |
121.835 |
|
C3 |
C5 |
H14 |
121.580 |
|
C4 |
C2 |
H9 |
109.414 |
|
C4 |
C2 |
H10 |
110.099 |
|
C4 |
C6 |
H15 |
121.835 |
|
C4 |
C6 |
H16 |
121.580 |
|
C5 |
C3 |
H11 |
118.989 |
|
C6 |
C4 |
H12 |
118.989 |
|
H7 |
C1 |
H8 |
106.594 |
|
H9 |
C2 |
H10 |
106.594 |
|
H13 |
C5 |
H14 |
116.585 |
|
H15 |
C6 |
H16 |
116.585 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.