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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H6 (Dewar Benzene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N
HF/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7789 |
0.5224 |
|
0.0000 |
0.7789 |
0.5224 |
| C2 |
0.0000 |
-0.7789 |
0.5224 |
|
0.0000 |
-0.7789 |
0.5224 |
| H3 |
0.0000 |
1.3462 |
1.4424 |
|
0.0000 |
1.3462 |
1.4424 |
| H4 |
0.0000 |
-1.3462 |
1.4424 |
|
0.0000 |
-1.3462 |
1.4424 |
| C5 |
-1.3001 |
0.6600 |
-0.2647 |
|
-1.3001 |
0.6600 |
-0.2647 |
| C6 |
1.3001 |
0.6600 |
-0.2647 |
|
1.3001 |
0.6600 |
-0.2647 |
| C7 |
1.3001 |
-0.6600 |
-0.2647 |
|
1.3001 |
-0.6600 |
-0.2647 |
| C8 |
-1.3001 |
-0.6600 |
-0.2647 |
|
-1.3001 |
-0.6600 |
-0.2647 |
| H9 |
-1.9467 |
1.3989 |
-0.6999 |
|
-1.9467 |
1.3989 |
-0.6999 |
| H10 |
1.9467 |
1.3989 |
-0.6999 |
|
1.9467 |
1.3989 |
-0.6999 |
| H11 |
1.9467 |
-1.3989 |
-0.6999 |
|
1.9467 |
-1.3989 |
-0.6999 |
| H12 |
-1.9467 |
-1.3989 |
-0.6999 |
|
-1.9467 |
-1.3989 |
-0.6999 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5578 |
1.0808 |
2.3157 |
1.5245 |
1.5245 |
2.0930 |
2.0930 |
2.3808 |
2.3808 |
3.1665 |
3.1665 |
| C2 |
1.5578 |
| 2.3157 |
1.0808 |
2.0930 |
2.0930 |
1.5245 |
1.5245 |
3.1665 |
3.1665 |
2.3808 |
2.3808 |
| H3 |
1.0808 |
2.3157 |
| 2.6924 |
2.2529 |
2.2529 |
2.9376 |
2.9376 |
2.8951 |
2.8951 |
3.9893 |
3.9893 |
| H4 |
2.3157 |
1.0808 |
2.6924 |
| 2.9376 |
2.9376 |
2.2529 |
2.2529 |
3.9893 |
3.9893 |
2.8951 |
2.8951 |
| C5 |
1.5245 |
2.0930 |
2.2529 |
2.9376 |
| 2.6002 |
2.9161 |
1.3201 |
1.0739 |
3.3581 |
3.8691 |
2.2015 |
| C6 |
1.5245 |
2.0930 |
2.2529 |
2.9376 |
2.6002 |
|
1.3201 |
2.9161 |
3.3581 |
1.0739 |
2.2015 |
3.8691 |
| C7 |
2.0930 |
1.5245 |
2.9376 |
2.2529 |
2.9161 |
1.3201 |
| 2.6002 |
3.8691 |
2.2015 |
1.0739 |
3.3581 |
| C8 |
2.0930 |
1.5245 |
2.9376 |
2.2529 |
1.3201 |
2.9161 |
2.6002 |
| 2.2015 |
3.8691 |
3.3581 |
1.0739 |
| H9 |
2.3808 |
3.1665 |
2.8951 |
3.9893 |
1.0739 |
3.3581 |
3.8691 |
2.2015 |
| 3.8934 |
4.7944 |
2.7978 |
| H10 |
2.3808 |
3.1665 |
2.8951 |
3.9893 |
3.3581 |
1.0739 |
2.2015 |
3.8691 |
3.8934 |
| 2.7978 |
4.7944 |
| H11 |
3.1665 |
2.3808 |
3.9893 |
2.8951 |
3.8691 |
2.2015 |
1.0739 |
3.3581 |
4.7944 |
2.7978 |
| 3.8934 |
| H12 |
3.1665 |
2.3808 |
3.9893 |
2.8951 |
2.2015 |
3.8691 |
3.3581 |
1.0739 |
2.7978 |
4.7944 |
3.8934 |
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Maximum atom distance is 4.7944Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.660 |
|
C2 |
C1 |
C3 |
121.660 |
|
C2 |
C1 |
C5 |
85.528 |
|
C2 |
C1 |
C6 |
85.528 |
|
C3 |
C1 |
C5 |
118.713 |
|
C3 |
C1 |
C6 |
118.713 |
|
C5 |
C1 |
C6 |
117.040 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
85.528 |
|
C1 |
C2 |
H8 |
85.528 |
|
C1 |
C5 |
H8 |
94.472 |
|
C1 |
C5 |
H9 |
131.993 |
|
C1 |
C6 |
H7 |
94.472 |
|
C1 |
C6 |
H10 |
131.993 |
|
C2 |
H7 |
C6 |
94.472 |
|
C2 |
H7 |
H11 |
131.993 |
|
C2 |
H8 |
C5 |
94.472 |
|
C2 |
H8 |
H12 |
131.993 |
|
C4 |
C2 |
H7 |
118.713 |
|
C4 |
C2 |
H8 |
118.713 |
|
C5 |
H8 |
H12 |
133.471 |
|
C6 |
H7 |
H11 |
133.471 |
|
H7 |
C6 |
H10 |
133.471 |
|
H8 |
C5 |
H9 |
133.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.