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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 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/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3260 |
0.6594 |
0.0000 |
|
0.7235 |
-0.1327 |
0.0000 |
| C2 |
0.3260 |
-0.6594 |
0.0000 |
|
-0.7235 |
0.1327 |
0.0000 |
| C3 |
0.3260 |
1.7804 |
0.0000 |
|
1.6229 |
0.8015 |
0.0000 |
| C4 |
-0.3260 |
-1.7804 |
0.0000 |
|
-1.6229 |
-0.8015 |
0.0000 |
| C5 |
0.9750 |
2.8971 |
0.0000 |
|
2.5190 |
1.7317 |
0.0000 |
| C6 |
-0.9750 |
-2.8971 |
0.0000 |
|
-2.5190 |
-1.7317 |
0.0000 |
| H7 |
-1.4004 |
0.6832 |
0.0000 |
|
1.0409 |
-1.1595 |
0.0000 |
| H8 |
1.4004 |
-0.6832 |
0.0000 |
|
-1.0409 |
1.1595 |
0.0000 |
| H9 |
1.2527 |
3.3775 |
0.9202 |
|
2.9048 |
2.1305 |
0.9202 |
| H10 |
1.2527 |
3.3775 |
-0.9202 |
|
2.9048 |
2.1305 |
-0.9202 |
| H11 |
-1.2527 |
-3.3775 |
0.9202 |
|
-2.9048 |
-2.1305 |
0.9202 |
| H12 |
-1.2527 |
-3.3775 |
-0.9202 |
|
-2.9048 |
-2.1305 |
-0.9202 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4712 |
1.2967 |
2.4398 |
2.5884 |
3.6153 |
1.0747 |
2.1870 |
3.2752 |
3.2752 |
4.2429 |
4.2429 |
| C2 |
1.4712 |
| 2.4398 |
1.2967 |
3.6153 |
2.5884 |
2.1870 |
1.0747 |
4.2429 |
4.2429 |
3.2752 |
3.2752 |
| C3 |
1.2967 |
2.4398 |
| 3.6199 |
1.2916 |
4.8551 |
2.0455 |
2.6877 |
2.0631 |
2.0631 |
5.4720 |
5.4720 |
| C4 |
2.4398 |
1.2967 |
3.6199 |
| 4.8551 |
1.2916 |
2.6877 |
2.0455 |
5.4720 |
5.4720 |
2.0631 |
2.0631 |
| C5 |
2.5884 |
3.6153 |
1.2916 |
4.8551 |
| 6.1136 |
3.2472 |
3.6055 |
1.0745 |
1.0745 |
6.7216 |
6.7216 |
| C6 |
3.6153 |
2.5884 |
4.8551 |
1.2916 |
6.1136 |
| 3.6055 |
3.2472 |
6.7216 |
6.7216 |
1.0745 |
1.0745 |
| H7 |
1.0747 |
2.1870 |
2.0455 |
2.6877 |
3.2472 |
3.6055 |
| 3.1164 |
3.8916 |
3.8916 |
4.1662 |
4.1662 |
| H8 |
2.1870 |
1.0747 |
2.6877 |
2.0455 |
3.6055 |
3.2472 |
3.1164 |
| 4.1662 |
4.1662 |
3.8916 |
3.8916 |
| H9 |
3.2752 |
4.2429 |
2.0631 |
5.4720 |
1.0745 |
6.7216 |
3.8916 |
4.1662 |
| 1.8403 |
7.2046 |
7.4359 |
| H10 |
3.2752 |
4.2429 |
2.0631 |
5.4720 |
1.0745 |
6.7216 |
3.8916 |
4.1662 |
1.8403 |
| 7.4359 |
7.2046 |
| H11 |
4.2429 |
3.2752 |
5.4720 |
2.0631 |
6.7216 |
1.0745 |
4.1662 |
3.8916 |
7.2046 |
7.4359 |
| 1.8403 |
| H12 |
4.2429 |
3.2752 |
5.4720 |
2.0631 |
6.7216 |
1.0745 |
4.1662 |
3.8916 |
7.4359 |
7.2046 |
1.8403 |
|
Maximum atom distance is 7.4359Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.514 |
|
C1 |
C3 |
C5 |
179.981 |
|
C2 |
C1 |
C3 |
123.514 |
|
C2 |
C4 |
C6 |
179.981 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.571 |
|
C2 |
C1 |
H7 |
117.571 |
|
C3 |
C1 |
H7 |
118.914 |
|
C3 |
C5 |
H9 |
121.089 |
|
C3 |
C5 |
H10 |
121.089 |
|
C4 |
C2 |
H8 |
118.914 |
|
C4 |
C6 |
H11 |
121.089 |
|
C4 |
C6 |
H12 |
121.089 |
|
H9 |
C5 |
H10 |
117.822 |
|
H11 |
C6 |
H12 |
117.822 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.