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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/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6634 |
0.7611 |
|
0.7611 |
0.0000 |
0.6634 |
| C2 |
0.0000 |
-0.6634 |
0.7611 |
|
0.7611 |
0.0000 |
-0.6634 |
| C3 |
0.0000 |
1.5438 |
-0.4063 |
|
-0.4063 |
0.0000 |
1.5438 |
| C4 |
0.0000 |
-1.5438 |
-0.4063 |
|
-0.4063 |
0.0000 |
-1.5438 |
| C5 |
0.0000 |
2.8606 |
-0.3172 |
|
-0.3172 |
0.0000 |
2.8606 |
| C6 |
0.0000 |
-2.8606 |
-0.3172 |
|
-0.3172 |
0.0000 |
-2.8606 |
| H7 |
0.0000 |
1.1625 |
1.7136 |
|
1.7136 |
0.0000 |
1.1625 |
| H8 |
0.0000 |
-1.1625 |
1.7136 |
|
1.7136 |
0.0000 |
-1.1625 |
| H9 |
0.0000 |
1.0924 |
-1.3803 |
|
-1.3803 |
0.0000 |
1.0924 |
| H10 |
0.0000 |
-1.0924 |
-1.3803 |
|
-1.3803 |
0.0000 |
-1.0924 |
| H11 |
0.0000 |
3.3621 |
0.6334 |
|
0.6334 |
0.0000 |
3.3621 |
| H12 |
0.0000 |
-3.3621 |
0.6334 |
|
0.6334 |
0.0000 |
-3.3621 |
| H13 |
0.0000 |
3.4808 |
-1.1925 |
|
-1.1925 |
0.0000 |
3.4808 |
| H14 |
0.0000 |
-3.4808 |
-1.1925 |
|
-1.1925 |
0.0000 |
-3.4808 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3268 |
1.4622 |
2.4969 |
2.4475 |
3.6853 |
1.0754 |
2.0595 |
2.1840 |
2.7692 |
2.7017 |
4.0275 |
3.4285 |
4.5816 |
| C2 |
1.3268 |
| 2.4969 |
1.4622 |
3.6853 |
2.4475 |
2.0595 |
1.0754 |
2.7692 |
2.1840 |
4.0275 |
2.7017 |
4.5816 |
3.4285 |
| C3 |
1.4622 |
2.4969 |
| 3.0876 |
1.3198 |
4.4053 |
2.1539 |
3.4378 |
1.0736 |
2.8104 |
2.0945 |
5.0148 |
2.0905 |
5.0858 |
| C4 |
2.4969 |
1.4622 |
3.0876 |
| 4.4053 |
1.3198 |
3.4378 |
2.1539 |
2.8104 |
1.0736 |
5.0148 |
2.0945 |
5.0858 |
2.0905 |
| C5 |
2.4475 |
3.6853 |
1.3198 |
4.4053 |
| 5.7212 |
2.6472 |
4.5066 |
2.0632 |
4.0934 |
1.0747 |
6.2948 |
1.0728 |
6.4016 |
| C6 |
3.6853 |
2.4475 |
4.4053 |
1.3198 |
5.7212 |
| 4.5066 |
2.6472 |
4.0934 |
2.0632 |
6.2948 |
1.0747 |
6.4016 |
1.0728 |
| H7 |
1.0754 |
2.0595 |
2.1539 |
3.4378 |
2.6472 |
4.5066 |
| 2.3251 |
3.0947 |
3.8285 |
2.4505 |
4.6518 |
3.7175 |
5.4778 |
| H8 |
2.0595 |
1.0754 |
3.4378 |
2.1539 |
4.5066 |
2.6472 |
2.3251 |
| 3.8285 |
3.0947 |
4.6518 |
2.4505 |
5.4778 |
3.7175 |
| H9 |
2.1840 |
2.7692 |
1.0736 |
2.8104 |
2.0632 |
4.0934 |
3.0947 |
3.8285 |
| 2.1847 |
3.0342 |
4.8885 |
2.3959 |
4.5771 |
| H10 |
2.7692 |
2.1840 |
2.8104 |
1.0736 |
4.0934 |
2.0632 |
3.8285 |
3.0947 |
2.1847 |
| 4.8885 |
3.0342 |
4.5771 |
2.3959 |
| H11 |
2.7017 |
4.0275 |
2.0945 |
5.0148 |
1.0747 |
6.2948 |
2.4505 |
4.6518 |
3.0342 |
4.8885 |
| 6.7241 |
1.8297 |
7.0823 |
| H12 |
4.0275 |
2.7017 |
5.0148 |
2.0945 |
6.2948 |
1.0747 |
4.6518 |
2.4505 |
4.8885 |
3.0342 |
6.7241 |
| 7.0823 |
1.8297 |
| H13 |
3.4285 |
4.5816 |
2.0905 |
5.0858 |
1.0728 |
6.4016 |
3.7175 |
5.4778 |
2.3959 |
4.5771 |
1.8297 |
7.0823 |
| 6.9617 |
| H14 |
4.5816 |
3.4285 |
5.0858 |
2.0905 |
6.4016 |
1.0728 |
5.4778 |
3.7175 |
4.5771 |
2.3959 |
7.0823 |
1.8297 |
6.9617 |
|
Maximum atom distance is 7.0823Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
127.022 |
|
C1 |
C3 |
C5 |
123.150 |
|
C2 |
C1 |
C3 |
127.022 |
|
C2 |
C4 |
C6 |
123.150 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.655 |
|
C1 |
C3 |
H9 |
118.111 |
|
C2 |
C1 |
H7 |
117.655 |
|
C2 |
C4 |
H10 |
118.111 |
|
C3 |
C1 |
H7 |
115.323 |
|
C3 |
C5 |
H11 |
121.685 |
|
C3 |
C5 |
H13 |
121.450 |
|
C4 |
C2 |
H8 |
115.323 |
|
C4 |
C6 |
H12 |
121.685 |
|
C4 |
C6 |
H14 |
121.450 |
|
C5 |
C3 |
H9 |
118.738 |
|
C6 |
C4 |
H10 |
118.738 |
|
H11 |
C5 |
H13 |
116.865 |
|
H12 |
C6 |
H14 |
116.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.