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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
B3LYP/CEP-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4291 |
0.6521 |
-0.2799 |
|
-0.2100 |
-0.4674 |
0.6521 |
| C2 |
0.4291 |
-0.6521 |
-0.2799 |
|
-0.3431 |
0.3805 |
-0.6521 |
| C3 |
0.4291 |
1.9034 |
-0.3609 |
|
-0.4231 |
0.3680 |
1.9034 |
| C4 |
-0.4291 |
-1.9034 |
-0.3609 |
|
-0.2900 |
-0.4799 |
-1.9034 |
| C5 |
0.4745 |
2.8652 |
0.6024 |
|
0.5215 |
0.5622 |
2.8652 |
| C6 |
-0.4745 |
-2.8652 |
0.6024 |
|
0.6687 |
-0.3753 |
-2.8652 |
| H7 |
-1.1134 |
0.6177 |
-1.1507 |
|
-0.9640 |
-1.2784 |
0.6177 |
| H8 |
-1.0592 |
0.6822 |
0.6249 |
|
0.7817 |
-0.9494 |
0.6822 |
| H9 |
1.1134 |
-0.6177 |
-1.1507 |
|
-1.3095 |
0.9214 |
-0.6177 |
| H10 |
1.0592 |
-0.6822 |
0.6249 |
|
0.4530 |
1.1433 |
-0.6822 |
| H11 |
1.0576 |
2.0141 |
-1.2551 |
|
-1.4040 |
0.8501 |
2.0141 |
| H12 |
-1.0576 |
-2.0141 |
-1.2551 |
|
-1.0759 |
-1.2396 |
-2.0141 |
| H13 |
1.1180 |
3.7476 |
0.4989 |
|
0.3194 |
1.1818 |
3.7476 |
| H14 |
-0.1328 |
2.7951 |
1.5124 |
|
1.5147 |
0.1034 |
2.7951 |
| H15 |
-1.1180 |
-3.7476 |
0.4989 |
|
0.6663 |
-1.0270 |
-3.7476 |
| H16 |
0.1328 |
-2.7951 |
1.5124 |
|
1.4735 |
0.3658 |
-2.7951 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5613 |
1.5195 |
2.5567 |
2.5481 |
3.6266 |
1.1080 |
1.1030 |
2.1795 |
2.1942 |
2.2398 |
2.9077 |
3.5471 |
2.8094 |
4.5208 |
3.9257 |
| C2 |
1.5613 |
| 2.5567 |
1.5195 |
3.6266 |
2.5481 |
2.1795 |
2.1942 |
1.1080 |
1.1030 |
2.9077 |
2.2398 |
4.5208 |
3.9257 |
3.5471 |
2.8094 |
| C3 |
1.5195 |
2.5567 |
| 3.9023 |
1.3621 |
4.9481 |
2.1578 |
2.1629 |
2.7291 |
2.8380 |
1.0986 |
4.2845 |
2.1482 |
2.1495 |
5.9216 |
5.0668 |
| C4 |
2.5567 |
1.5195 |
3.9023 |
| 4.9481 |
1.3621 |
2.7291 |
2.8380 |
2.1578 |
2.1629 |
4.2845 |
1.0986 |
5.9216 |
5.0668 |
2.1482 |
2.1495 |
| C5 |
2.5481 |
3.6266 |
1.3621 |
4.9481 |
| 5.8085 |
3.2628 |
2.6680 |
3.9513 |
3.5954 |
2.1249 |
5.4411 |
1.0969 |
1.0963 |
6.8026 |
5.7432 |
| C6 |
3.6266 |
2.5481 |
4.9481 |
1.3621 |
5.8085 |
| 3.9513 |
3.5954 |
3.2628 |
2.6680 |
5.4411 |
2.1249 |
6.8026 |
5.7432 |
1.0969 |
1.0963 |
| H7 |
1.1080 |
2.1795 |
2.1578 |
2.7291 |
3.2628 |
3.9513 |
| 1.7776 |
2.5465 |
3.0924 |
2.5834 |
2.6345 |
4.1828 |
3.5769 |
4.6666 |
4.5047 |
| H8 |
1.1030 |
2.1942 |
2.1629 |
2.8380 |
2.6680 |
3.5954 |
1.7776 |
| 3.0924 |
2.5198 |
3.1288 |
3.2871 |
3.7619 |
2.4718 |
4.4320 |
3.7816 |
| H9 |
2.1795 |
1.1080 |
2.7291 |
2.1578 |
3.9513 |
3.2628 |
2.5465 |
3.0924 |
| 1.7776 |
2.6345 |
2.5834 |
4.6666 |
4.5047 |
4.1828 |
3.5769 |
| H10 |
2.1942 |
1.1030 |
2.8380 |
2.1629 |
3.5954 |
2.6680 |
3.0924 |
2.5198 |
1.7776 |
| 3.2871 |
3.1288 |
4.4320 |
3.7816 |
3.7619 |
2.4718 |
| H11 |
2.2398 |
2.9077 |
1.0986 |
4.2845 |
2.1249 |
5.4411 |
2.5834 |
3.1288 |
2.6345 |
3.2871 |
| 4.5498 |
2.4668 |
3.1123 |
6.4036 |
5.6252 |
| H12 |
2.9077 |
2.2398 |
4.2845 |
1.0986 |
5.4411 |
2.1249 |
2.6345 |
3.2871 |
2.5834 |
3.1288 |
4.5498 |
| 6.4036 |
5.6252 |
2.4668 |
3.1123 |
| H13 |
3.5471 |
4.5208 |
2.1482 |
5.9216 |
1.0969 |
6.8026 |
4.1828 |
3.7619 |
4.6666 |
4.4320 |
2.4668 |
6.4036 |
| 1.8706 |
7.8215 |
6.6936 |
| H14 |
2.8094 |
3.9257 |
2.1495 |
5.0668 |
1.0963 |
5.7432 |
3.5769 |
2.4718 |
4.5047 |
3.7816 |
3.1123 |
5.6252 |
1.8706 |
| 6.6936 |
5.5964 |
| H15 |
4.5208 |
3.5471 |
5.9216 |
2.1482 |
6.8026 |
1.0969 |
4.6666 |
4.4320 |
4.1828 |
3.7619 |
6.4036 |
2.4668 |
7.8215 |
6.6936 |
| 1.8706 |
| H16 |
3.9257 |
2.8094 |
5.0668 |
2.1495 |
5.7432 |
1.0963 |
4.5047 |
3.7816 |
3.5769 |
2.4718 |
5.6252 |
3.1123 |
6.6936 |
5.5964 |
1.8706 |
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Maximum atom distance is 7.8215Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.170 |
|
C1 |
C3 |
C5 |
124.238 |
|
C2 |
C1 |
C3 |
112.170 |
|
C2 |
C4 |
C6 |
124.238 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.275 |
|
C1 |
C2 |
H10 |
109.685 |
|
C1 |
C3 |
H11 |
116.714 |
|
C2 |
C1 |
H7 |
108.275 |
|
C2 |
C1 |
H8 |
109.685 |
|
C2 |
C4 |
H12 |
116.714 |
|
C3 |
C1 |
H7 |
109.419 |
|
C3 |
C1 |
H8 |
110.114 |
|
C3 |
C5 |
H13 |
121.385 |
|
C3 |
C5 |
H14 |
121.562 |
|
C4 |
C2 |
H9 |
109.419 |
|
C4 |
C2 |
H10 |
110.114 |
|
C4 |
C6 |
H15 |
121.385 |
|
C4 |
C6 |
H16 |
121.562 |
|
C5 |
C3 |
H11 |
119.042 |
|
C6 |
C4 |
H12 |
119.042 |
|
H7 |
C1 |
H8 |
107.026 |
|
H9 |
C2 |
H10 |
107.026 |
|
H13 |
C5 |
H14 |
117.053 |
|
H15 |
C6 |
H16 |
117.053 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.