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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 C6H8 ((Z)-hexa-1,3,5-triene)
1A1 C2V
1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5- INChIKey=AFVDZBIIBXWASR-WAYWQWQTSA-N
HF/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6644 |
0.7644 |
|
0.6644 |
0.7644 |
0.0000 |
| C2 |
0.0000 |
-0.6644 |
0.7644 |
|
-0.6644 |
0.7644 |
0.0000 |
| C3 |
0.0000 |
1.5439 |
-0.4065 |
|
1.5439 |
-0.4065 |
0.0000 |
| C4 |
0.0000 |
-1.5439 |
-0.4065 |
|
-1.5439 |
-0.4065 |
0.0000 |
| C5 |
0.0000 |
2.8631 |
-0.3200 |
|
2.8631 |
-0.3200 |
0.0000 |
| C6 |
0.0000 |
-2.8631 |
-0.3200 |
|
-2.8631 |
-0.3200 |
0.0000 |
| H7 |
0.0000 |
1.1703 |
1.7134 |
|
1.1703 |
1.7134 |
0.0000 |
| H8 |
0.0000 |
-1.1703 |
1.7134 |
|
-1.1703 |
1.7134 |
0.0000 |
| H9 |
0.0000 |
1.0840 |
-1.3760 |
|
1.0840 |
-1.3760 |
0.0000 |
| H10 |
0.0000 |
-1.0840 |
-1.3760 |
|
-1.0840 |
-1.3760 |
0.0000 |
| H11 |
0.0000 |
3.3689 |
0.6279 |
|
3.3689 |
0.6279 |
0.0000 |
| H12 |
0.0000 |
-3.3689 |
0.6279 |
|
-3.3689 |
0.6279 |
0.0000 |
| H13 |
0.0000 |
3.4860 |
-1.1930 |
|
3.4860 |
-1.1930 |
0.0000 |
| H14 |
0.0000 |
-3.4860 |
-1.1930 |
|
-3.4860 |
-1.1930 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3289 |
1.4644 |
2.4995 |
2.4516 |
3.6905 |
1.0753 |
2.0656 |
2.1812 |
2.7638 |
2.7079 |
4.0356 |
3.4341 |
4.5889 |
| C2 |
1.3289 |
| 2.4995 |
1.4644 |
3.6905 |
2.4516 |
2.0656 |
1.0753 |
2.7638 |
2.1812 |
4.0356 |
2.7079 |
4.5889 |
3.4341 |
| C3 |
1.4644 |
2.4995 |
| 3.0877 |
1.3221 |
4.4078 |
2.1525 |
3.4439 |
1.0731 |
2.8010 |
2.0978 |
5.0205 |
2.0954 |
5.0910 |
| C4 |
2.4995 |
1.4644 |
3.0877 |
| 4.4078 |
1.3221 |
3.4439 |
2.1525 |
2.8010 |
1.0731 |
5.0205 |
2.0978 |
5.0910 |
2.0954 |
| C5 |
2.4516 |
3.6905 |
1.3221 |
4.4078 |
| 5.7262 |
2.6458 |
4.5169 |
2.0689 |
4.0859 |
1.0744 |
6.3037 |
1.0724 |
6.4089 |
| C6 |
3.6905 |
2.4516 |
4.4078 |
1.3221 |
5.7262 |
| 4.5169 |
2.6458 |
4.0859 |
2.0689 |
6.3037 |
1.0744 |
6.4089 |
1.0724 |
| H7 |
1.0753 |
2.0656 |
2.1525 |
3.4439 |
2.6458 |
4.5169 |
| 2.3405 |
3.0906 |
3.8244 |
2.4520 |
4.6672 |
3.7162 |
5.4889 |
| H8 |
2.0656 |
1.0753 |
3.4439 |
2.1525 |
4.5169 |
2.6458 |
2.3405 |
| 3.8244 |
3.0906 |
4.6672 |
2.4520 |
5.4889 |
3.7162 |
| H9 |
2.1812 |
2.7638 |
1.0731 |
2.8010 |
2.0689 |
4.0859 |
3.0906 |
3.8244 |
| 2.1680 |
3.0391 |
4.8830 |
2.4090 |
4.5737 |
| H10 |
2.7638 |
2.1812 |
2.8010 |
1.0731 |
4.0859 |
2.0689 |
3.8244 |
3.0906 |
2.1680 |
| 4.8830 |
3.0391 |
4.5737 |
2.4090 |
| H11 |
2.7079 |
4.0356 |
2.0978 |
5.0205 |
1.0744 |
6.3037 |
2.4520 |
4.6672 |
3.0391 |
4.8830 |
| 6.7378 |
1.8246 |
7.0927 |
| H12 |
4.0356 |
2.7079 |
5.0205 |
2.0978 |
6.3037 |
1.0744 |
4.6672 |
2.4520 |
4.8830 |
3.0391 |
6.7378 |
| 7.0927 |
1.8246 |
| H13 |
3.4341 |
4.5889 |
2.0954 |
5.0910 |
1.0724 |
6.4089 |
3.7162 |
5.4889 |
2.4090 |
4.5737 |
1.8246 |
7.0927 |
| 6.9721 |
| H14 |
4.5889 |
3.4341 |
5.0910 |
2.0954 |
6.4089 |
1.0724 |
5.4889 |
3.7162 |
4.5737 |
2.4090 |
7.0927 |
1.8246 |
6.9721 |
|
Maximum atom distance is 7.0927Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
126.910 |
|
C1 |
C3 |
C5 |
123.161 |
|
C2 |
C1 |
C3 |
126.910 |
|
C2 |
C4 |
C6 |
123.161 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.059 |
|
C1 |
C3 |
H9 |
117.714 |
|
C2 |
C1 |
H7 |
118.059 |
|
C2 |
C4 |
H10 |
117.714 |
|
C3 |
C1 |
H7 |
115.031 |
|
C3 |
C5 |
H11 |
121.834 |
|
C3 |
C5 |
H13 |
121.764 |
|
C4 |
C2 |
H8 |
115.031 |
|
C4 |
C6 |
H12 |
121.834 |
|
C4 |
C6 |
H14 |
121.764 |
|
C5 |
C3 |
H9 |
119.124 |
|
C6 |
C4 |
H10 |
119.124 |
|
H11 |
C5 |
H13 |
116.402 |
|
H12 |
C6 |
H14 |
116.402 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.