|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBE/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6837 |
0.7580 |
|
0.7580 |
0.0000 |
0.6837 |
| C2 |
0.0000 |
-0.6837 |
0.7580 |
|
0.7580 |
0.0000 |
-0.6837 |
| C3 |
0.0000 |
1.5556 |
-0.3996 |
|
-0.3996 |
0.0000 |
1.5556 |
| C4 |
0.0000 |
-1.5556 |
-0.3996 |
|
-0.3996 |
0.0000 |
-1.5556 |
| C5 |
0.0000 |
2.9064 |
-0.3204 |
|
-0.3204 |
0.0000 |
2.9064 |
| C6 |
0.0000 |
-2.9064 |
-0.3204 |
|
-0.3204 |
0.0000 |
-2.9064 |
| H7 |
0.0000 |
1.1915 |
1.7309 |
|
1.7309 |
0.0000 |
1.1915 |
| H8 |
0.0000 |
-1.1915 |
1.7309 |
|
1.7309 |
0.0000 |
-1.1915 |
| H9 |
0.0000 |
1.0895 |
-1.3923 |
|
-1.3923 |
0.0000 |
1.0895 |
| H10 |
0.0000 |
-1.0895 |
-1.3923 |
|
-1.3923 |
0.0000 |
-1.0895 |
| H11 |
0.0000 |
3.4194 |
0.6473 |
|
0.6473 |
0.0000 |
3.4194 |
| H12 |
0.0000 |
-3.4194 |
0.6473 |
|
0.6473 |
0.0000 |
-3.4194 |
| H13 |
0.0000 |
3.5359 |
-1.2135 |
|
-1.2135 |
0.0000 |
3.5359 |
| H14 |
0.0000 |
-3.5359 |
-1.2135 |
|
-1.2135 |
0.0000 |
-3.5359 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3674 |
1.4492 |
2.5208 |
2.4705 |
3.7486 |
1.0975 |
2.1126 |
2.1882 |
2.7871 |
2.7379 |
4.1045 |
3.4672 |
4.6574 |
| C2 |
1.3674 |
| 2.5208 |
1.4492 |
3.7486 |
2.4705 |
2.1126 |
1.0975 |
2.7871 |
2.1882 |
4.1045 |
2.7379 |
4.6574 |
3.4672 |
| C3 |
1.4492 |
2.5208 |
| 3.1112 |
1.3531 |
4.4627 |
2.1614 |
3.4764 |
1.0966 |
2.8252 |
2.1377 |
5.0839 |
2.1410 |
5.1561 |
| C4 |
2.5208 |
1.4492 |
3.1112 |
| 4.4627 |
1.3531 |
3.4764 |
2.1614 |
2.8252 |
1.0966 |
5.0839 |
2.1377 |
5.1561 |
2.1410 |
| C5 |
2.4705 |
3.7486 |
1.3531 |
4.4627 |
| 5.8128 |
2.6737 |
4.5826 |
2.1096 |
4.1372 |
1.0952 |
6.3994 |
1.0926 |
6.5039 |
| C6 |
3.7486 |
2.4705 |
4.4627 |
1.3531 |
5.8128 |
| 4.5826 |
2.6737 |
4.1372 |
2.1096 |
6.3994 |
1.0952 |
6.5039 |
1.0926 |
| H7 |
1.0975 |
2.1126 |
2.1614 |
3.4764 |
2.6737 |
4.5826 |
| 2.3830 |
3.1248 |
3.8674 |
2.4774 |
4.7365 |
3.7637 |
5.5693 |
| H8 |
2.1126 |
1.0975 |
3.4764 |
2.1614 |
4.5826 |
2.6737 |
2.3830 |
| 3.8674 |
3.1248 |
4.7365 |
2.4774 |
5.5693 |
3.7637 |
| H9 |
2.1882 |
2.7871 |
1.0966 |
2.8252 |
2.1096 |
4.1372 |
3.1248 |
3.8674 |
| 2.1790 |
3.0965 |
4.9487 |
2.4529 |
4.6288 |
| H10 |
2.7871 |
2.1882 |
2.8252 |
1.0966 |
4.1372 |
2.1096 |
3.8674 |
3.1248 |
2.1790 |
| 4.9487 |
3.0965 |
4.6288 |
2.4529 |
| H11 |
2.7379 |
4.1045 |
2.1377 |
5.0839 |
1.0952 |
6.3994 |
2.4774 |
4.7365 |
3.0965 |
4.9487 |
| 6.8387 |
1.8644 |
7.1998 |
| H12 |
4.1045 |
2.7379 |
5.0839 |
2.1377 |
6.3994 |
1.0952 |
4.7365 |
2.4774 |
4.9487 |
3.0965 |
6.8387 |
| 7.1998 |
1.8644 |
| H13 |
3.4672 |
4.6574 |
2.1410 |
5.1561 |
1.0926 |
6.5039 |
3.7637 |
5.5693 |
2.4529 |
4.6288 |
1.8644 |
7.1998 |
| 7.0717 |
| H14 |
4.6574 |
3.4672 |
5.1561 |
2.1410 |
6.5039 |
1.0926 |
5.5693 |
3.7637 |
4.6288 |
2.4529 |
7.1998 |
1.8644 |
7.0717 |
|
Maximum atom distance is 7.1998Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
126.987 |
|
C1 |
C3 |
C5 |
123.629 |
|
C2 |
C1 |
C3 |
126.987 |
|
C2 |
C4 |
C6 |
123.629 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.562 |
|
C1 |
C3 |
H9 |
117.860 |
|
C2 |
C1 |
H7 |
117.562 |
|
C2 |
C4 |
H10 |
117.860 |
|
C3 |
C1 |
H7 |
115.450 |
|
C3 |
C5 |
H11 |
121.286 |
|
C3 |
C5 |
H13 |
121.816 |
|
C4 |
C2 |
H8 |
115.450 |
|
C4 |
C6 |
H12 |
121.286 |
|
C4 |
C6 |
H14 |
121.816 |
|
C5 |
C3 |
H9 |
118.511 |
|
C6 |
C4 |
H10 |
118.511 |
|
H11 |
C5 |
H13 |
116.899 |
|
H12 |
C6 |
H14 |
116.899 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.