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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 (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
mPW1PW91/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3242 |
0.6542 |
0.0000 |
|
0.7174 |
-0.1354 |
0.0000 |
| C2 |
0.3242 |
-0.6542 |
0.0000 |
|
-0.7174 |
0.1354 |
0.0000 |
| C3 |
0.3242 |
1.7918 |
0.0000 |
|
1.6376 |
0.7961 |
0.0000 |
| C4 |
-0.3242 |
-1.7918 |
0.0000 |
|
-1.6376 |
-0.7961 |
0.0000 |
| C5 |
0.9693 |
2.9190 |
0.0000 |
|
2.5486 |
1.7218 |
0.0000 |
| C6 |
-0.9693 |
-2.9190 |
0.0000 |
|
-2.5486 |
-1.7218 |
0.0000 |
| H7 |
-1.4110 |
0.6678 |
0.0000 |
|
1.0241 |
-1.1781 |
0.0000 |
| H8 |
1.4110 |
-0.6678 |
0.0000 |
|
-1.0241 |
1.1781 |
0.0000 |
| H9 |
1.2501 |
3.4130 |
0.9258 |
|
2.9484 |
2.1256 |
0.9258 |
| H10 |
1.2501 |
3.4130 |
-0.9258 |
|
2.9484 |
2.1256 |
-0.9258 |
| H11 |
-1.2501 |
-3.4130 |
0.9258 |
|
-2.9484 |
-2.1256 |
0.9258 |
| H12 |
-1.2501 |
-3.4130 |
-0.9258 |
|
-2.9484 |
-2.1256 |
-0.9258 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4601 |
1.3094 |
2.4460 |
2.6081 |
3.6309 |
1.0869 |
2.1813 |
3.3086 |
3.3086 |
4.2727 |
4.2727 |
| C2 |
1.4601 |
| 2.4460 |
1.3094 |
3.6309 |
2.6081 |
2.1813 |
1.0869 |
4.2727 |
4.2727 |
3.3086 |
3.3086 |
| C3 |
1.3094 |
2.4460 |
| 3.6418 |
1.2987 |
4.8851 |
2.0674 |
2.6890 |
2.0839 |
2.0839 |
5.5159 |
5.5159 |
| C4 |
2.4460 |
1.3094 |
3.6418 |
| 4.8851 |
1.2987 |
2.6890 |
2.0674 |
5.5159 |
5.5159 |
2.0839 |
2.0839 |
| C5 |
2.6081 |
3.6309 |
1.2987 |
4.8851 |
| 6.1514 |
3.2762 |
3.6139 |
1.0863 |
1.0863 |
6.7733 |
6.7733 |
| C6 |
3.6309 |
2.6081 |
4.8851 |
1.2987 |
6.1514 |
| 3.6139 |
3.2762 |
6.7733 |
6.7733 |
1.0863 |
1.0863 |
| H7 |
1.0869 |
2.1813 |
2.0674 |
2.6890 |
3.2762 |
3.6139 |
| 3.1220 |
3.9338 |
3.9338 |
4.1876 |
4.1876 |
| H8 |
2.1813 |
1.0869 |
2.6890 |
2.0674 |
3.6139 |
3.2762 |
3.1220 |
| 4.1876 |
4.1876 |
3.9338 |
3.9338 |
| H9 |
3.3086 |
4.2727 |
2.0839 |
5.5159 |
1.0863 |
6.7733 |
3.9338 |
4.1876 |
| 1.8515 |
7.2695 |
7.5016 |
| H10 |
3.3086 |
4.2727 |
2.0839 |
5.5159 |
1.0863 |
6.7733 |
3.9338 |
4.1876 |
1.8515 |
| 7.5016 |
7.2695 |
| H11 |
4.2727 |
3.3086 |
5.5159 |
2.0839 |
6.7733 |
1.0863 |
4.1876 |
3.9338 |
7.2695 |
7.5016 |
| 1.8515 |
| H12 |
4.2727 |
3.3086 |
5.5159 |
2.0839 |
6.7733 |
1.0863 |
4.1876 |
3.9338 |
7.5016 |
7.2695 |
1.8515 |
|
Maximum atom distance is 7.5016Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.963 |
|
C1 |
C3 |
C5 |
179.892 |
|
C2 |
C1 |
C3 |
123.963 |
|
C2 |
C4 |
C6 |
179.892 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.078 |
|
C2 |
C1 |
H7 |
117.078 |
|
C3 |
C1 |
H7 |
118.959 |
|
C3 |
C5 |
H9 |
121.543 |
|
C3 |
C5 |
H10 |
121.543 |
|
C4 |
C2 |
H8 |
118.959 |
|
C4 |
C6 |
H11 |
121.543 |
|
C4 |
C6 |
H12 |
121.543 |
|
H9 |
C5 |
H10 |
116.914 |
|
H11 |
C6 |
H12 |
116.914 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.