|
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 C6H6 (1,2,4,5-Hexatetraene)
1Ag C2H
1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h5-6H,1-2H2 INChIKey=ROAKNVNVSBKPLL-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3259 |
0.6602 |
0.0000 |
|
0.7241 |
-0.1331 |
0.0000 |
| C2 |
0.3259 |
-0.6602 |
0.0000 |
|
-0.7241 |
0.1331 |
0.0000 |
| C3 |
0.3259 |
1.7818 |
0.0000 |
|
1.6249 |
0.8004 |
0.0000 |
| C4 |
-0.3259 |
-1.7818 |
0.0000 |
|
-1.6249 |
-0.8004 |
0.0000 |
| C5 |
0.9764 |
2.8972 |
0.0000 |
|
2.5201 |
1.7310 |
0.0000 |
| C6 |
-0.9764 |
-2.8972 |
0.0000 |
|
-2.5201 |
-1.7310 |
0.0000 |
| H7 |
-1.4026 |
0.6806 |
0.0000 |
|
1.0380 |
-1.1632 |
0.0000 |
| H8 |
1.4026 |
-0.6806 |
0.0000 |
|
-1.0380 |
1.1632 |
0.0000 |
| H9 |
1.2566 |
3.3805 |
0.9203 |
|
2.9084 |
2.1326 |
0.9203 |
| H10 |
1.2566 |
3.3805 |
-0.9203 |
|
2.9084 |
2.1326 |
-0.9203 |
| H11 |
-1.2566 |
-3.3805 |
0.9203 |
|
-2.9084 |
-2.1326 |
0.9203 |
| H12 |
-1.2566 |
-3.3805 |
-0.9203 |
|
-2.9084 |
-2.1326 |
-0.9203 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4725 |
1.2973 |
2.4420 |
2.5885 |
3.6164 |
1.0769 |
2.1875 |
3.2789 |
3.2789 |
4.2473 |
4.2473 |
| C2 |
1.4725 |
| 2.4420 |
1.2973 |
3.6164 |
2.5885 |
2.1875 |
1.0769 |
4.2473 |
4.2473 |
3.2789 |
3.2789 |
| C3 |
1.2973 |
2.4420 |
| 3.6228 |
1.2912 |
4.8569 |
2.0495 |
2.6875 |
2.0661 |
2.0661 |
5.4772 |
5.4772 |
| C4 |
2.4420 |
1.2973 |
3.6228 |
| 4.8569 |
1.2912 |
2.6875 |
2.0495 |
5.4772 |
5.4772 |
2.0661 |
2.0661 |
| C5 |
2.5885 |
3.6164 |
1.2912 |
4.8569 |
| 6.1147 |
3.2516 |
3.6031 |
1.0765 |
1.0765 |
6.7262 |
6.7262 |
| C6 |
3.6164 |
2.5885 |
4.8569 |
1.2912 |
6.1147 |
| 3.6031 |
3.2516 |
6.7262 |
6.7262 |
1.0765 |
1.0765 |
| H7 |
1.0769 |
2.1875 |
2.0495 |
2.6875 |
3.2516 |
3.6031 |
| 3.1179 |
3.8996 |
3.8996 |
4.1665 |
4.1665 |
| H8 |
2.1875 |
1.0769 |
2.6875 |
2.0495 |
3.6031 |
3.2516 |
3.1179 |
| 4.1665 |
4.1665 |
3.8996 |
3.8996 |
| H9 |
3.2789 |
4.2473 |
2.0661 |
5.4772 |
1.0765 |
6.7262 |
3.8996 |
4.1665 |
| 1.8405 |
7.2129 |
7.4440 |
| H10 |
3.2789 |
4.2473 |
2.0661 |
5.4772 |
1.0765 |
6.7262 |
3.8996 |
4.1665 |
1.8405 |
| 7.4440 |
7.2129 |
| H11 |
4.2473 |
3.2789 |
5.4772 |
2.0661 |
6.7262 |
1.0765 |
4.1665 |
3.8996 |
7.2129 |
7.4440 |
| 1.8405 |
| H12 |
4.2473 |
3.2789 |
5.4772 |
2.0661 |
6.7262 |
1.0765 |
4.1665 |
3.8996 |
7.4440 |
7.2129 |
1.8405 |
|
Maximum atom distance is 7.4440Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.567 |
|
C1 |
C3 |
C5 |
179.908 |
|
C2 |
C1 |
C3 |
123.567 |
|
C2 |
C4 |
C6 |
179.908 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.358 |
|
C2 |
C1 |
H7 |
117.358 |
|
C3 |
C1 |
H7 |
119.075 |
|
C3 |
C5 |
H9 |
121.256 |
|
C3 |
C5 |
H10 |
121.256 |
|
C4 |
C2 |
H8 |
119.075 |
|
C4 |
C6 |
H11 |
121.256 |
|
C4 |
C6 |
H12 |
121.256 |
|
H9 |
C5 |
H10 |
117.487 |
|
H11 |
C6 |
H12 |
117.487 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.