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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 (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
HF/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4235 |
0.6451 |
-0.2919 |
|
-0.2138 |
-0.4678 |
0.6451 |
| C2 |
0.4235 |
-0.6451 |
-0.2919 |
|
-0.3612 |
0.3662 |
-0.6451 |
| C3 |
0.4235 |
1.8869 |
-0.3350 |
|
-0.4036 |
0.3587 |
1.8869 |
| C4 |
-0.4235 |
-1.8869 |
-0.3350 |
|
-0.2562 |
-0.4753 |
-1.8869 |
| C5 |
0.4420 |
2.8317 |
0.5918 |
|
0.5059 |
0.5383 |
2.8317 |
| C6 |
-0.4420 |
-2.8317 |
0.5918 |
|
0.6597 |
-0.3323 |
-2.8317 |
| H7 |
-1.0856 |
0.6296 |
-1.1557 |
|
-0.9492 |
-1.2701 |
0.6296 |
| H8 |
-1.0578 |
0.6565 |
0.5881 |
|
0.7632 |
-0.9393 |
0.6565 |
| H9 |
1.0856 |
-0.6296 |
-1.1557 |
|
-1.3270 |
0.8679 |
-0.6296 |
| H10 |
1.0578 |
-0.6565 |
0.5881 |
|
0.3951 |
1.1440 |
-0.6565 |
| H11 |
1.0611 |
1.9865 |
-1.1991 |
|
-1.3654 |
0.8363 |
1.9865 |
| H12 |
-1.0611 |
-1.9865 |
-1.1991 |
|
-0.9962 |
-1.2536 |
-1.9865 |
| H13 |
1.0726 |
3.6963 |
0.5067 |
|
0.3123 |
1.1444 |
3.6963 |
| H14 |
-0.1749 |
2.7770 |
1.4705 |
|
1.4785 |
0.0836 |
2.7770 |
| H15 |
-1.0726 |
-3.6963 |
0.5067 |
|
0.6856 |
-0.9681 |
-3.6963 |
| H16 |
0.1749 |
-2.7770 |
1.4705 |
|
1.4177 |
0.4281 |
-2.7770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5433 |
1.5037 |
2.5323 |
2.5122 |
3.5874 |
1.0885 |
1.0848 |
2.1559 |
2.1593 |
2.1969 |
2.8556 |
3.4908 |
2.7773 |
4.4616 |
3.8955 |
| C2 |
1.5433 |
| 2.5323 |
1.5037 |
3.5874 |
2.5122 |
2.1559 |
2.1593 |
1.0885 |
1.0848 |
2.8556 |
2.1969 |
4.4616 |
3.8955 |
3.4908 |
2.7773 |
| C3 |
1.5037 |
2.5323 |
| 3.8677 |
1.3236 |
4.8860 |
2.1288 |
2.1354 |
2.7285 |
2.7791 |
1.0785 |
4.2372 |
2.0985 |
2.1001 |
5.8411 |
5.0074 |
| C4 |
2.5323 |
1.5037 |
3.8677 |
| 4.8860 |
1.3236 |
2.7285 |
2.7791 |
2.1288 |
2.1354 |
4.2372 |
1.0785 |
5.8411 |
5.0074 |
2.0985 |
2.1001 |
| C5 |
2.5122 |
3.5874 |
1.3236 |
4.8860 |
| 5.7320 |
3.1995 |
2.6421 |
3.9304 |
3.5421 |
2.0748 |
5.3555 |
1.0735 |
1.0751 |
6.7019 |
5.6834 |
| C6 |
3.5874 |
2.5122 |
4.8860 |
1.3236 |
5.7320 |
| 3.9304 |
3.5421 |
3.1995 |
2.6421 |
5.3555 |
2.0748 |
6.7019 |
5.6834 |
1.0735 |
1.0751 |
| H7 |
1.0885 |
2.1559 |
2.1288 |
2.7285 |
3.1995 |
3.9304 |
| 1.7442 |
2.5099 |
3.0477 |
2.5400 |
2.6165 |
4.1019 |
3.5125 |
4.6343 |
4.4823 |
| H8 |
1.0848 |
2.1593 |
2.1354 |
2.7791 |
2.6421 |
3.5421 |
1.7442 |
| 3.0477 |
2.4898 |
3.0745 |
3.1905 |
3.7129 |
2.4606 |
4.3535 |
3.7533 |
| H9 |
2.1559 |
1.0885 |
2.7285 |
2.1288 |
3.9304 |
3.1995 |
2.5099 |
3.0477 |
| 1.7442 |
2.6165 |
2.5400 |
4.6343 |
4.4823 |
4.1019 |
3.5125 |
| H10 |
2.1593 |
1.0848 |
2.7791 |
2.1354 |
3.5421 |
2.6421 |
3.0477 |
2.4898 |
1.7442 |
| 3.1905 |
3.0745 |
4.3535 |
3.7533 |
3.7129 |
2.4606 |
| H11 |
2.1969 |
2.8556 |
1.0785 |
4.2372 |
2.0748 |
5.3555 |
2.5400 |
3.0745 |
2.6165 |
3.1905 |
| 4.5043 |
2.4152 |
3.0462 |
6.3052 |
5.5320 |
| H12 |
2.8556 |
2.1969 |
4.2372 |
1.0785 |
5.3555 |
2.0748 |
2.6165 |
3.1905 |
2.5400 |
3.0745 |
4.5043 |
| 6.3052 |
5.5320 |
2.4152 |
3.0462 |
| H13 |
3.4908 |
4.4616 |
2.0985 |
5.8411 |
1.0735 |
6.7019 |
4.1019 |
3.7129 |
4.6343 |
4.3535 |
2.4152 |
6.3052 |
| 1.8249 |
7.6975 |
6.6059 |
| H14 |
2.7773 |
3.8955 |
2.1001 |
5.0074 |
1.0751 |
5.6834 |
3.5125 |
2.4606 |
4.4823 |
3.7533 |
3.0462 |
5.5320 |
1.8249 |
| 6.6059 |
5.5650 |
| H15 |
4.4616 |
3.4908 |
5.8411 |
2.0985 |
6.7019 |
1.0735 |
4.6343 |
4.3535 |
4.1019 |
3.7129 |
6.3052 |
2.4152 |
7.6975 |
6.6059 |
| 1.8249 |
| H16 |
3.8955 |
2.7773 |
5.0074 |
2.1001 |
5.6834 |
1.0751 |
4.4823 |
3.7533 |
3.5125 |
2.4606 |
5.5320 |
3.0462 |
6.6059 |
5.5650 |
1.8249 |
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Maximum atom distance is 7.6975Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.413 |
|
C1 |
C3 |
C5 |
125.262 |
|
C2 |
C1 |
C3 |
112.413 |
|
C2 |
C4 |
C6 |
125.262 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.779 |
|
C1 |
C2 |
H10 |
109.248 |
|
C1 |
C3 |
H11 |
115.607 |
|
C2 |
C1 |
H7 |
108.779 |
|
C2 |
C1 |
H8 |
109.248 |
|
C2 |
C4 |
H12 |
115.607 |
|
C3 |
C1 |
H7 |
109.369 |
|
C3 |
C1 |
H8 |
110.111 |
|
C3 |
C5 |
H13 |
121.842 |
|
C3 |
C5 |
H14 |
121.868 |
|
C4 |
C2 |
H9 |
109.369 |
|
C4 |
C2 |
H10 |
110.111 |
|
C4 |
C6 |
H15 |
121.842 |
|
C4 |
C6 |
H16 |
121.868 |
|
C5 |
C3 |
H11 |
119.130 |
|
C6 |
C4 |
H12 |
119.130 |
|
H7 |
C1 |
H8 |
106.750 |
|
H9 |
C2 |
H10 |
106.750 |
|
H13 |
C5 |
H14 |
116.289 |
|
H15 |
C6 |
H16 |
116.289 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.