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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-2,3,4-triene)
1A1 C2V
1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-4H,1-2H3/b4-3- INChIKey=UCAJIFZNHMIWOD-ARJAWSKDSA-N
HF/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0000 |
2.1929 |
1.6263 |
|
1.6263 |
0.0000 |
2.1929 |
| H2 |
0.8739 |
3.4359 |
0.7401 |
|
0.7401 |
0.8739 |
3.4359 |
| H3 |
-0.8739 |
3.4359 |
0.7401 |
|
0.7401 |
-0.8739 |
3.4359 |
| H4 |
0.0000 |
-2.1929 |
1.6263 |
|
1.6263 |
0.0000 |
-2.1929 |
| H5 |
0.8739 |
-3.4359 |
0.7401 |
|
0.7401 |
0.8739 |
-3.4359 |
| H6 |
-0.8739 |
-3.4359 |
0.7401 |
|
0.7401 |
-0.8739 |
-3.4359 |
| C7 |
0.0000 |
2.7928 |
0.7275 |
|
0.7275 |
0.0000 |
2.7928 |
| C8 |
0.0000 |
-2.7928 |
0.7275 |
|
0.7275 |
0.0000 |
-2.7928 |
| H9 |
0.0000 |
2.4362 |
-1.4540 |
|
-1.4540 |
0.0000 |
2.4362 |
| H10 |
0.0000 |
-2.4362 |
-1.4540 |
|
-1.4540 |
0.0000 |
-2.4362 |
| C11 |
0.0000 |
-0.6300 |
-0.5000 |
|
-0.5000 |
0.0000 |
-0.6300 |
| C12 |
0.0000 |
0.6300 |
-0.5000 |
|
-0.5000 |
0.0000 |
0.6300 |
| C13 |
0.0000 |
1.9308 |
-0.5030 |
|
-0.5030 |
0.0000 |
1.9308 |
| C14 |
0.0000 |
-1.9308 |
-0.5030 |
|
-0.5030 |
0.0000 |
-1.9308 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
H9 |
H10 |
C11 |
C12 |
C13 |
C14 |
| H1 |
| 1.7590 |
1.7590 |
4.3858 |
5.7648 |
5.7648 |
1.0806 |
5.0660 |
3.0899 |
5.5603 |
3.5341 |
2.6389 |
2.1453 |
4.6409 |
| H2 |
1.7590 |
| 1.7477 |
5.7648 |
6.8719 |
7.0906 |
1.0851 |
6.2897 |
2.5646 |
6.3293 |
4.3397 |
3.1898 |
2.1388 |
5.5776 |
| H3 |
1.7590 |
1.7477 |
| 5.7648 |
7.0906 |
6.8719 |
1.0851 |
6.2897 |
2.5646 |
6.3293 |
4.3397 |
3.1898 |
2.1388 |
5.5776 |
| H4 |
4.3858 |
5.7648 |
5.7648 |
| 1.7590 |
1.7590 |
5.0660 |
1.0806 |
5.5603 |
3.0899 |
2.6389 |
3.5341 |
4.6409 |
2.1453 |
| H5 |
5.7648 |
6.8719 |
7.0906 |
1.7590 |
| 1.7477 |
6.2897 |
1.0851 |
6.3293 |
2.5646 |
3.1898 |
4.3397 |
5.5776 |
2.1388 |
| H6 |
5.7648 |
7.0906 |
6.8719 |
1.7590 |
1.7477 |
| 6.2897 |
1.0851 |
6.3293 |
2.5646 |
3.1898 |
4.3397 |
5.5776 |
2.1388 |
| C7 |
1.0806 |
1.0851 |
1.0851 |
5.0660 |
6.2897 |
6.2897 |
| 5.5856 |
2.2105 |
5.6658 |
3.6362 |
2.4869 |
1.5024 |
4.8812 |
| C8 |
5.0660 |
6.2897 |
6.2897 |
1.0806 |
1.0851 |
1.0851 |
5.5856 |
| 5.6658 |
2.2105 |
2.4869 |
3.6362 |
4.8812 |
1.5024 |
| H9 |
3.0899 |
2.5646 |
2.5646 |
5.5603 |
6.3293 |
6.3293 |
2.2105 |
5.6658 |
| 4.8724 |
3.2112 |
2.0427 |
1.0770 |
4.4693 |
| H10 |
5.5603 |
6.3293 |
6.3293 |
3.0899 |
2.5646 |
2.5646 |
5.6658 |
2.2105 |
4.8724 |
| 2.0427 |
3.2112 |
4.4693 |
1.0770 |
| C11 |
3.5341 |
4.3397 |
4.3397 |
2.6389 |
3.1898 |
3.1898 |
3.6362 |
2.4869 |
3.2112 |
2.0427 |
|
1.2600 |
2.5608 |
1.3008 |
| C12 |
2.6389 |
3.1898 |
3.1898 |
3.5341 |
4.3397 |
4.3397 |
2.4869 |
3.6362 |
2.0427 |
3.2112 |
1.2600 |
|
1.3008 |
2.5608 |
| C13 |
2.1453 |
2.1388 |
2.1388 |
4.6409 |
5.5776 |
5.5776 |
1.5024 |
4.8812 |
1.0770 |
4.4693 |
2.5608 |
1.3008 |
| 3.8615 |
| C14 |
4.6409 |
5.5776 |
5.5776 |
2.1453 |
2.1388 |
2.1388 |
4.8812 |
1.5024 |
4.4693 |
1.0770 |
1.3008 |
2.5608 |
3.8615 |
|
Maximum atom distance is 7.0906Å
between atoms H2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C13 |
C12 |
124.883 |
|
C8 |
C14 |
C11 |
124.883 |
|
C11 |
C12 |
C13 |
179.869 |
|
C12 |
C11 |
C14 |
179.869 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C7 |
H2 |
108.627 |
|
H1 |
C7 |
H3 |
108.627 |
|
H1 |
C7 |
C13 |
111.264 |
|
H2 |
C7 |
H3 |
107.285 |
|
H2 |
C7 |
C13 |
110.461 |
|
H3 |
C7 |
C13 |
110.461 |
|
H4 |
C8 |
H5 |
108.627 |
|
H4 |
C8 |
H6 |
108.627 |
|
H4 |
C8 |
C14 |
111.264 |
|
H5 |
C8 |
H6 |
107.285 |
|
H5 |
C8 |
C14 |
110.461 |
|
H6 |
C8 |
C14 |
110.461 |
|
C7 |
C13 |
H9 |
116.997 |
|
C8 |
C14 |
H10 |
116.997 |
|
H9 |
C13 |
C12 |
118.120 |
|
H10 |
C14 |
C11 |
118.120 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.