|
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 (Benzene)
1A1g D6H
1910171554
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H INChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N
mPW1PW91/STO-3G
Point group is D6h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.4022 |
0.0000 |
|
1.4022 |
0.0000 |
0.0000 |
C2 |
1.2143 |
0.7011 |
0.0000 |
|
0.7011 |
1.2143 |
0.0000 |
C3 |
1.2143 |
-0.7011 |
0.0000 |
|
-0.7011 |
1.2143 |
0.0000 |
C4 |
0.0000 |
-1.4022 |
0.0000 |
|
-1.4022 |
0.0000 |
0.0000 |
C5 |
-1.2143 |
-0.7011 |
0.0000 |
|
-0.7011 |
-1.2143 |
0.0000 |
C6 |
-1.2143 |
0.7011 |
0.0000 |
|
0.7011 |
-1.2143 |
0.0000 |
H7 |
0.0000 |
2.4977 |
0.0000 |
|
2.4977 |
0.0000 |
0.0000 |
H8 |
2.1631 |
1.2488 |
0.0000 |
|
1.2488 |
2.1631 |
0.0000 |
H9 |
2.1631 |
-1.2488 |
0.0000 |
|
-1.2488 |
2.1631 |
0.0000 |
H10 |
0.0000 |
-2.4977 |
0.0000 |
|
-2.4977 |
0.0000 |
0.0000 |
H11 |
-2.1631 |
-1.2488 |
0.0000 |
|
-1.2488 |
-2.1631 |
0.0000 |
H12 |
-2.1631 |
1.2488 |
0.0000 |
|
1.2488 |
-2.1631 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.4022 |
2.4287 |
2.8044 |
2.4287 |
1.4022 |
1.0955 |
2.1685 |
3.4215 |
3.8999 |
3.4215 |
2.1685 |
C2 |
1.4022 |
|
1.4022 |
2.4287 |
2.8044 |
2.4287 |
2.1685 |
1.0955 |
2.1685 |
3.4215 |
3.8999 |
3.4215 |
C3 |
2.4287 |
1.4022 |
|
1.4022 |
2.4287 |
2.8044 |
3.4215 |
2.1685 |
1.0955 |
2.1685 |
3.4215 |
3.8999 |
C4 |
2.8044 |
2.4287 |
1.4022 |
|
1.4022 |
2.4287 |
3.8999 |
3.4215 |
2.1685 |
1.0955 |
2.1685 |
3.4215 |
C5 |
2.4287 |
2.8044 |
2.4287 |
1.4022 |
|
1.4022 |
3.4215 |
3.8999 |
3.4215 |
2.1685 |
1.0955 |
2.1685 |
C6 |
1.4022 |
2.4287 |
2.8044 |
2.4287 |
1.4022 |
| 2.1685 |
3.4215 |
3.8999 |
3.4215 |
2.1685 |
1.0955 |
H7 |
1.0955 |
2.1685 |
3.4215 |
3.8999 |
3.4215 |
2.1685 |
| 2.4977 |
4.3261 |
4.9954 |
4.3261 |
2.4977 |
H8 |
2.1685 |
1.0955 |
2.1685 |
3.4215 |
3.8999 |
3.4215 |
2.4977 |
| 2.4977 |
4.3261 |
4.9954 |
4.3261 |
H9 |
3.4215 |
2.1685 |
1.0955 |
2.1685 |
3.4215 |
3.8999 |
4.3261 |
2.4977 |
| 2.4977 |
4.3261 |
4.9954 |
H10 |
3.8999 |
3.4215 |
2.1685 |
1.0955 |
2.1685 |
3.4215 |
4.9954 |
4.3261 |
2.4977 |
| 2.4977 |
4.3261 |
H11 |
3.4215 |
3.8999 |
3.4215 |
2.1685 |
1.0955 |
2.1685 |
4.3261 |
4.9954 |
4.3261 |
2.4977 |
| 2.4977 |
H12 |
2.1685 |
3.4215 |
3.8999 |
3.4215 |
2.1685 |
1.0955 |
2.4977 |
4.3261 |
4.9954 |
4.3261 |
2.4977 |
|
Maximum atom distance is 4.9954Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
120.000 |
|
C1 |
C6 |
C5 |
120.000 |
C2 |
C1 |
C6 |
120.000 |
|
C2 |
C3 |
C4 |
120.000 |
C3 |
C4 |
C5 |
120.000 |
|
C4 |
C5 |
C6 |
120.000 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
120.000 |
|
C1 |
C6 |
H12 |
120.000 |
C2 |
C1 |
H7 |
120.000 |
|
C2 |
C3 |
H9 |
120.000 |
C3 |
C2 |
H8 |
120.000 |
|
C3 |
C4 |
H10 |
120.000 |
C4 |
C3 |
H9 |
120.000 |
|
C4 |
C5 |
H11 |
120.000 |
C5 |
C4 |
H10 |
120.000 |
|
C5 |
C6 |
H12 |
120.000 |
C6 |
C1 |
H7 |
120.000 |
|
C6 |
C5 |
H11 |
120.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.