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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
PBE1PBE/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4316 |
0.6493 |
-0.3120 |
|
-0.2426 |
-0.4741 |
0.6493 |
| C2 |
0.4316 |
-0.6493 |
-0.3120 |
|
-0.3741 |
0.3790 |
-0.6493 |
| C3 |
0.4326 |
1.9035 |
-0.3355 |
|
-0.3975 |
0.3764 |
1.9035 |
| C4 |
-0.4326 |
-1.9035 |
-0.3355 |
|
-0.2656 |
-0.4787 |
-1.9035 |
| C5 |
0.4326 |
2.8376 |
0.6117 |
|
0.5386 |
0.5208 |
2.8376 |
| C6 |
-0.4326 |
-2.8376 |
0.6117 |
|
0.6705 |
-0.3343 |
-2.8376 |
| H7 |
-1.0850 |
0.6353 |
-1.2009 |
|
-1.0215 |
-1.2554 |
0.6353 |
| H8 |
-1.0788 |
0.6610 |
0.5773 |
|
0.7350 |
-0.9782 |
0.6610 |
| H9 |
1.0850 |
-0.6353 |
-1.2009 |
|
-1.3523 |
0.8893 |
-0.6353 |
| H10 |
1.0788 |
-0.6610 |
0.5773 |
|
0.4061 |
1.1542 |
-0.6610 |
| H11 |
1.0939 |
2.0052 |
-1.2060 |
|
-1.3586 |
0.8973 |
2.0052 |
| H12 |
-1.0939 |
-2.0052 |
-1.2060 |
|
-1.0251 |
-1.2650 |
-2.0052 |
| H13 |
1.0738 |
3.7213 |
0.5523 |
|
0.3821 |
1.1454 |
3.7213 |
| H14 |
-0.2121 |
2.7650 |
1.4923 |
|
1.5071 |
0.0179 |
2.7650 |
| H15 |
-1.0738 |
-3.7213 |
0.5523 |
|
0.7095 |
-0.9770 |
-3.7213 |
| H16 |
0.2121 |
-2.7650 |
1.4923 |
|
1.4425 |
0.4371 |
-2.7650 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5593 |
1.5233 |
2.5530 |
2.5275 |
3.6072 |
1.1033 |
1.0999 |
2.1773 |
2.1884 |
2.2281 |
2.8782 |
3.5284 |
2.7892 |
4.5013 |
3.9150 |
| C2 |
1.5593 |
| 2.5530 |
1.5233 |
3.6072 |
2.5275 |
2.1773 |
2.1884 |
1.1033 |
1.0999 |
2.8782 |
2.2281 |
4.5013 |
3.9150 |
3.5284 |
2.7892 |
| C3 |
1.5233 |
2.5530 |
| 3.9042 |
1.3302 |
4.9116 |
2.1589 |
2.1591 |
2.7605 |
2.7978 |
1.0979 |
4.2856 |
2.1221 |
2.1210 |
5.8903 |
5.0184 |
| C4 |
2.5530 |
1.5233 |
3.9042 |
| 4.9116 |
1.3302 |
2.7605 |
2.7978 |
2.1589 |
2.1591 |
4.2856 |
1.0979 |
5.8903 |
5.0184 |
2.1221 |
2.1210 |
| C5 |
2.5275 |
3.6072 |
1.3302 |
4.9116 |
| 5.7407 |
3.2309 |
2.6501 |
3.9714 |
3.5579 |
2.1057 |
5.3932 |
1.0934 |
1.0938 |
6.7298 |
5.6756 |
| C6 |
3.6072 |
2.5275 |
4.9116 |
1.3302 |
5.7407 |
| 3.9714 |
3.5579 |
3.2309 |
2.6501 |
5.3932 |
2.1057 |
6.7298 |
5.6756 |
1.0934 |
1.0938 |
| H7 |
1.1033 |
2.1773 |
2.1589 |
2.7605 |
3.2309 |
3.9714 |
| 1.7784 |
2.5146 |
3.0862 |
2.5738 |
2.6405 |
4.1542 |
3.5427 |
4.6961 |
4.5274 |
| H8 |
1.0999 |
2.1884 |
2.1591 |
2.7978 |
2.6501 |
3.5579 |
1.7784 |
| 3.0862 |
2.5305 |
3.1157 |
3.2076 |
3.7415 |
2.4525 |
4.3824 |
3.7738 |
| H9 |
2.1773 |
1.1033 |
2.7605 |
2.1589 |
3.9714 |
3.2309 |
2.5146 |
3.0862 |
| 1.7784 |
2.6405 |
2.5738 |
4.6961 |
4.5274 |
4.1542 |
3.5427 |
| H10 |
2.1884 |
1.0999 |
2.7978 |
2.1591 |
3.5579 |
2.6501 |
3.0862 |
2.5305 |
1.7784 |
| 3.2076 |
3.1157 |
4.3824 |
3.7738 |
3.7415 |
2.4525 |
| H11 |
2.2281 |
2.8782 |
1.0979 |
4.2856 |
2.1057 |
5.3932 |
2.5738 |
3.1157 |
2.6405 |
3.2076 |
| 4.5683 |
2.4570 |
3.0925 |
6.3704 |
5.5509 |
| H12 |
2.8782 |
2.2281 |
4.2856 |
1.0979 |
5.3932 |
2.1057 |
2.6405 |
3.2076 |
2.5738 |
3.1157 |
4.5683 |
| 6.3704 |
5.5509 |
2.4570 |
3.0925 |
| H13 |
3.5284 |
4.5013 |
2.1221 |
5.8903 |
1.0934 |
6.7298 |
4.1542 |
3.7415 |
4.6961 |
4.3824 |
2.4570 |
6.3704 |
| 1.8578 |
7.7461 |
6.6104 |
| H14 |
2.7892 |
3.9150 |
2.1210 |
5.0184 |
1.0938 |
5.6756 |
3.5427 |
2.4525 |
4.5274 |
3.7738 |
3.0925 |
5.5509 |
1.8578 |
| 6.6104 |
5.5462 |
| H15 |
4.5013 |
3.5284 |
5.8903 |
2.1221 |
6.7298 |
1.0934 |
4.6961 |
4.3824 |
4.1542 |
3.7415 |
6.3704 |
2.4570 |
7.7461 |
6.6104 |
| 1.8578 |
| H16 |
3.9150 |
2.7892 |
5.0184 |
2.1210 |
5.6756 |
1.0938 |
4.5274 |
3.7738 |
3.5427 |
2.4525 |
5.5509 |
3.0925 |
6.6104 |
5.5462 |
1.8578 |
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Maximum atom distance is 7.7461Å
between atoms H13 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
111.819 |
|
C1 |
C3 |
C5 |
124.549 |
|
C2 |
C1 |
C3 |
111.819 |
|
C2 |
C4 |
C6 |
124.549 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.495 |
|
C1 |
C2 |
H10 |
109.547 |
|
C1 |
C3 |
H11 |
115.478 |
|
C2 |
C1 |
H7 |
108.495 |
|
C2 |
C1 |
H8 |
109.547 |
|
C2 |
C4 |
H12 |
115.478 |
|
C3 |
C1 |
H7 |
109.514 |
|
C3 |
C1 |
H8 |
109.728 |
|
C3 |
C5 |
H13 |
121.923 |
|
C3 |
C5 |
H14 |
121.779 |
|
C4 |
C2 |
H9 |
109.514 |
|
C4 |
C2 |
H10 |
109.728 |
|
C4 |
C6 |
H15 |
121.923 |
|
C4 |
C6 |
H16 |
121.779 |
|
C5 |
C3 |
H11 |
119.971 |
|
C6 |
C4 |
H12 |
119.971 |
|
H7 |
C1 |
H8 |
107.637 |
|
H9 |
C2 |
H10 |
107.637 |
|
H13 |
C5 |
H14 |
116.297 |
|
H15 |
C6 |
H16 |
116.297 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.