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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 (2,4-Hexadiene, (Z,Z)-)
1A' CS
1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.5744 |
2.2838 |
0.0000 |
|
-0.0585 |
-2.7733 |
0.0000 |
| C2 |
0.5942 |
1.7880 |
0.0000 |
|
0.4873 |
-1.8201 |
0.0000 |
| H3 |
1.5624 |
-0.0705 |
0.0000 |
|
-1.3435 |
-0.8006 |
0.0000 |
| C4 |
0.5860 |
0.4297 |
0.0000 |
|
-0.2530 |
-0.6812 |
0.0000 |
| H5 |
-1.5624 |
0.0705 |
0.0000 |
|
1.3435 |
0.8006 |
0.0000 |
| C6 |
-0.5860 |
-0.4297 |
0.0000 |
|
0.2530 |
0.6812 |
0.0000 |
| H7 |
-1.5744 |
-2.2838 |
0.0000 |
|
0.0585 |
2.7733 |
0.0000 |
| C8 |
-0.5942 |
-1.7880 |
0.0000 |
|
-0.4873 |
1.8201 |
0.0000 |
| H9 |
1.5523 |
-2.1877 |
0.0000 |
|
-2.4997 |
0.9731 |
0.0000 |
| H10 |
0.5649 |
-3.3799 |
0.8849 |
|
-2.3309 |
2.5118 |
0.8849 |
| H11 |
0.5649 |
-3.3799 |
-0.8849 |
|
-2.3309 |
2.5118 |
-0.8849 |
| C12 |
0.5860 |
-2.7154 |
0.0000 |
|
-1.9830 |
1.9454 |
0.0000 |
| H13 |
-1.5523 |
2.1877 |
0.0000 |
|
2.4997 |
-0.9731 |
0.0000 |
| H14 |
-0.5649 |
3.3799 |
0.8849 |
|
2.3309 |
-2.5118 |
0.8849 |
| H15 |
-0.5649 |
3.3799 |
-0.8849 |
|
2.3309 |
-2.5118 |
-0.8849 |
| C16 |
-0.5860 |
2.7154 |
0.0000 |
|
1.9830 |
-1.9454 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0984 |
2.3543 |
2.1011 |
3.8390 |
3.4685 |
5.5478 |
4.6133 |
4.4715 |
5.8206 |
5.8206 |
5.0960 |
3.1281 |
2.5614 |
2.5614 |
2.2030 |
| C2 |
1.0984 |
| 2.0956 |
1.3583 |
2.7569 |
2.5122 |
4.6133 |
3.7683 |
4.0895 |
5.2432 |
5.2432 |
4.5035 |
2.1834 |
2.1588 |
2.1588 |
1.5009 |
| H3 |
2.3543 |
2.0956 |
|
1.0971 |
3.1279 |
2.1782 |
3.8390 |
2.7569 |
2.1172 |
3.5679 |
3.5679 |
2.8194 |
3.8471 |
4.1489 |
4.1489 |
3.5180 |
| C4 |
2.1011 |
1.3583 |
1.0971 |
| 2.1782 |
1.4533 |
3.4685 |
2.5122 |
2.7901 |
3.9111 |
3.9111 |
3.1452 |
2.7681 |
3.2880 |
3.2880 |
2.5686 |
| H5 |
3.8390 |
2.7569 |
3.1279 |
2.1782 |
|
1.0971 |
2.3543 |
2.0956 |
3.8471 |
4.1489 |
4.1489 |
3.5180 |
2.1172 |
3.5679 |
3.5679 |
2.8194 |
| C6 |
3.4685 |
2.5122 |
2.1782 |
1.4533 |
1.0971 |
| 2.1011 |
1.3583 |
2.7681 |
3.2880 |
3.2880 |
2.5686 |
2.7901 |
3.9111 |
3.9111 |
3.1452 |
| H7 |
5.5478 |
4.6133 |
3.8390 |
3.4685 |
2.3543 |
2.1011 |
|
1.0984 |
3.1281 |
2.5614 |
2.5614 |
2.2030 |
4.4715 |
5.8206 |
5.8206 |
5.0960 |
| C8 |
4.6133 |
3.7683 |
2.7569 |
2.5122 |
2.0956 |
1.3583 |
1.0984 |
| 2.1834 |
2.1588 |
2.1588 |
1.5009 |
4.0895 |
5.2432 |
5.2432 |
4.5035 |
| H9 |
4.4715 |
4.0895 |
2.1172 |
2.7901 |
3.8471 |
2.7681 |
3.1281 |
2.1834 |
| 1.7831 |
1.7831 |
1.1011 |
5.3649 |
6.0219 |
6.0219 |
5.3491 |
| H10 |
5.8206 |
5.2432 |
3.5679 |
3.9111 |
4.1489 |
3.2880 |
2.5614 |
2.1588 |
1.7831 |
| 1.7698 |
1.1068 |
6.0219 |
6.8535 |
7.0783 |
6.2658 |
| H11 |
5.8206 |
5.2432 |
3.5679 |
3.9111 |
4.1489 |
3.2880 |
2.5614 |
2.1588 |
1.7831 |
1.7698 |
|
1.1068 |
6.0219 |
7.0783 |
6.8535 |
6.2658 |
| C12 |
5.0960 |
4.5035 |
2.8194 |
3.1452 |
3.5180 |
2.5686 |
2.2030 |
1.5009 |
1.1011 |
1.1068 |
1.1068 |
| 5.3491 |
6.2658 |
6.2658 |
5.5559 |
| H13 |
3.1281 |
2.1834 |
3.8471 |
2.7681 |
2.1172 |
2.7901 |
4.4715 |
4.0895 |
5.3649 |
6.0219 |
6.0219 |
5.3491 |
| 1.7831 |
1.7831 |
1.1011 |
| H14 |
2.5614 |
2.1588 |
4.1489 |
3.2880 |
3.5679 |
3.9111 |
5.8206 |
5.2432 |
6.0219 |
6.8535 |
7.0783 |
6.2658 |
1.7831 |
| 1.7698 |
1.1068 |
| H15 |
2.5614 |
2.1588 |
4.1489 |
3.2880 |
3.5679 |
3.9111 |
5.8206 |
5.2432 |
6.0219 |
7.0783 |
6.8535 |
6.2658 |
1.7831 |
1.7698 |
|
1.1068 |
| C16 |
2.2030 |
1.5009 |
3.5180 |
2.5686 |
2.8194 |
3.1452 |
5.0960 |
4.5035 |
5.3491 |
6.2658 |
6.2658 |
5.5559 |
1.1011 |
1.1068 |
1.1068 |
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Maximum atom distance is 7.0783Å
between atoms H10 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
126.604 |
|
C4 |
C2 |
C16 |
127.815 |
|
C4 |
C6 |
C8 |
126.604 |
|
C6 |
C8 |
C12 |
127.815 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
117.179 |
|
H1 |
C2 |
C16 |
115.007 |
|
C2 |
C4 |
H3 |
116.779 |
|
C2 |
C16 |
H13 |
113.196 |
|
C2 |
C16 |
H14 |
110.855 |
|
C2 |
C16 |
H15 |
110.855 |
|
H3 |
C4 |
C6 |
116.617 |
|
C4 |
C6 |
H5 |
116.617 |
|
H5 |
C6 |
C8 |
116.779 |
|
C6 |
C8 |
H7 |
117.179 |
|
H7 |
C8 |
C12 |
115.007 |
|
C8 |
C12 |
H9 |
113.196 |
|
C8 |
C12 |
H10 |
110.855 |
|
C8 |
C12 |
H11 |
110.855 |
|
H9 |
C12 |
H10 |
107.723 |
|
H9 |
C12 |
H11 |
107.723 |
|
H10 |
C12 |
H11 |
106.171 |
|
H13 |
C16 |
H14 |
107.723 |
|
H13 |
C16 |
H15 |
107.723 |
|
H14 |
C16 |
H15 |
106.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.