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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/CEP-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6802 |
0.7789 |
|
0.7789 |
0.0000 |
0.6802 |
C2 |
0.0000 |
-0.6802 |
0.7789 |
|
0.7789 |
0.0000 |
-0.6802 |
C3 |
0.0000 |
1.5634 |
-0.4100 |
|
-0.4100 |
0.0000 |
1.5634 |
C4 |
0.0000 |
-1.5634 |
-0.4100 |
|
-0.4100 |
0.0000 |
-1.5634 |
C5 |
0.0000 |
2.9149 |
-0.3165 |
|
-0.3165 |
0.0000 |
2.9149 |
C6 |
0.0000 |
-2.9149 |
-0.3165 |
|
-0.3165 |
0.0000 |
-2.9149 |
H7 |
0.0000 |
1.1879 |
1.7323 |
|
1.7323 |
0.0000 |
1.1879 |
H8 |
0.0000 |
-1.1879 |
1.7323 |
|
1.7323 |
0.0000 |
-1.1879 |
H9 |
0.0000 |
1.1059 |
-1.3866 |
|
-1.3866 |
0.0000 |
1.1059 |
H10 |
0.0000 |
-1.1059 |
-1.3866 |
|
-1.3866 |
0.0000 |
-1.1059 |
H11 |
0.0000 |
3.4172 |
0.6405 |
|
0.6405 |
0.0000 |
3.4172 |
H12 |
0.0000 |
-3.4172 |
0.6405 |
|
0.6405 |
0.0000 |
-3.4172 |
H13 |
0.0000 |
3.5409 |
-1.1958 |
|
-1.1958 |
0.0000 |
3.5409 |
H14 |
0.0000 |
-3.5409 |
-1.1958 |
|
-1.1958 |
0.0000 |
-3.5409 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3604 |
1.4810 |
2.5392 |
2.4887 |
3.7583 |
1.0802 |
2.0974 |
2.2069 |
2.8070 |
2.7405 |
4.0998 |
3.4761 |
4.6602 |
C2 |
1.3604 |
| 2.5392 |
1.4810 |
3.7583 |
2.4887 |
2.0974 |
1.0802 |
2.8070 |
2.2069 |
4.0998 |
2.7405 |
4.6602 |
3.4761 |
C3 |
1.4810 |
2.5392 |
| 3.1269 |
1.3547 |
4.4793 |
2.1750 |
3.4871 |
1.0785 |
2.8424 |
2.1307 |
5.0902 |
2.1279 |
5.1645 |
C4 |
2.5392 |
1.4810 |
3.1269 |
| 4.4793 |
1.3547 |
3.4871 |
2.1750 |
2.8424 |
1.0785 |
5.0902 |
2.1307 |
5.1645 |
2.1279 |
C5 |
2.4887 |
3.7583 |
1.3547 |
4.4793 |
| 5.8298 |
2.6796 |
4.5859 |
2.1018 |
4.1608 |
1.0807 |
6.4040 |
1.0794 |
6.5155 |
C6 |
3.7583 |
2.4887 |
4.4793 |
1.3547 |
5.8298 |
| 4.5859 |
2.6796 |
4.1608 |
2.1018 |
6.4040 |
1.0807 |
6.5155 |
1.0794 |
H7 |
1.0802 |
2.0974 |
2.1750 |
3.4871 |
2.6796 |
4.5859 |
| 2.3758 |
3.1200 |
3.8716 |
2.4823 |
4.7328 |
3.7564 |
5.5620 |
H8 |
2.0974 |
1.0802 |
3.4871 |
2.1750 |
4.5859 |
2.6796 |
2.3758 |
| 3.8716 |
3.1200 |
4.7328 |
2.4823 |
5.5620 |
3.7564 |
H9 |
2.2069 |
2.8070 |
1.0785 |
2.8424 |
2.1018 |
4.1608 |
3.1200 |
3.8716 |
| 2.2118 |
3.0742 |
4.9565 |
2.4425 |
4.6507 |
H10 |
2.8070 |
2.2069 |
2.8424 |
1.0785 |
4.1608 |
2.1018 |
3.8716 |
3.1200 |
2.2118 |
| 4.9565 |
3.0742 |
4.6507 |
2.4425 |
H11 |
2.7405 |
4.0998 |
2.1307 |
5.0902 |
1.0807 |
6.4040 |
2.4823 |
4.7328 |
3.0742 |
4.9565 |
| 6.8344 |
1.8404 |
7.1964 |
H12 |
4.0998 |
2.7405 |
5.0902 |
2.1307 |
6.4040 |
1.0807 |
4.7328 |
2.4823 |
4.9565 |
3.0742 |
6.8344 |
| 7.1964 |
1.8404 |
H13 |
3.4761 |
4.6602 |
2.1279 |
5.1645 |
1.0794 |
6.5155 |
3.7564 |
5.5620 |
2.4425 |
4.6507 |
1.8404 |
7.1964 |
| 7.0819 |
H14 |
4.6602 |
3.4761 |
5.1645 |
2.1279 |
6.5155 |
1.0794 |
5.5620 |
3.7564 |
4.6507 |
2.4425 |
7.1964 |
1.8404 |
7.0819 |
|
Maximum atom distance is 7.1964Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
126.610 |
|
C1 |
C3 |
C5 |
122.651 |
C2 |
C1 |
C3 |
126.610 |
|
C2 |
C4 |
C6 |
122.651 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
118.035 |
|
C1 |
C3 |
H9 |
118.286 |
C2 |
C1 |
H7 |
118.035 |
|
C2 |
C4 |
H10 |
118.286 |
C3 |
C1 |
H7 |
115.356 |
|
C3 |
C5 |
H11 |
121.654 |
C3 |
C5 |
H13 |
121.491 |
|
C4 |
C2 |
H8 |
115.356 |
C4 |
C6 |
H12 |
121.654 |
|
C4 |
C6 |
H14 |
121.491 |
C5 |
C3 |
H9 |
119.062 |
|
C6 |
C4 |
H10 |
119.062 |
H11 |
C5 |
H13 |
116.856 |
|
H12 |
C6 |
H14 |
116.856 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.