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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
PBE1PBE/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3257 |
0.6545 |
0.0000 |
|
0.7181 |
-0.1371 |
0.0000 |
| C2 |
0.3257 |
-0.6545 |
0.0000 |
|
-0.7181 |
0.1371 |
0.0000 |
| C3 |
0.3257 |
1.7999 |
0.0000 |
|
1.6454 |
0.7989 |
0.0000 |
| C4 |
-0.3257 |
-1.7999 |
0.0000 |
|
-1.6454 |
-0.7989 |
0.0000 |
| C5 |
0.9723 |
2.9356 |
0.0000 |
|
2.5647 |
1.7279 |
0.0000 |
| C6 |
-0.9723 |
-2.9356 |
0.0000 |
|
-2.5647 |
-1.7279 |
0.0000 |
| H7 |
-1.4207 |
0.6715 |
0.0000 |
|
1.0297 |
-1.1870 |
0.0000 |
| H8 |
1.4207 |
-0.6715 |
0.0000 |
|
-1.0297 |
1.1870 |
0.0000 |
| H9 |
1.2524 |
3.4307 |
0.9355 |
|
2.9659 |
2.1311 |
0.9355 |
| H10 |
1.2524 |
3.4307 |
-0.9355 |
|
2.9659 |
2.1311 |
-0.9355 |
| H11 |
-1.2524 |
-3.4307 |
0.9355 |
|
-2.9659 |
-2.1311 |
0.9355 |
| H12 |
-1.2524 |
-3.4307 |
-0.9355 |
|
-2.9659 |
-2.1311 |
-0.9355 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4622 |
1.3176 |
2.4544 |
2.6245 |
3.6479 |
1.0951 |
2.1927 |
3.3276 |
3.3276 |
4.2922 |
4.2922 |
| C2 |
1.4622 |
| 2.4544 |
1.3176 |
3.6479 |
2.6245 |
2.1927 |
1.0951 |
4.2922 |
4.2922 |
3.3276 |
3.3276 |
| C3 |
1.3176 |
2.4544 |
| 3.6582 |
1.3069 |
4.9102 |
2.0792 |
2.7031 |
2.0961 |
2.0961 |
5.5430 |
5.5430 |
| C4 |
2.4544 |
1.3176 |
3.6582 |
| 4.9102 |
1.3069 |
2.7031 |
2.0792 |
5.5430 |
5.5430 |
2.0961 |
2.0961 |
| C5 |
2.6245 |
3.6479 |
1.3069 |
4.9102 |
| 6.1849 |
3.2944 |
3.6349 |
1.0948 |
1.0948 |
6.8085 |
6.8085 |
| C6 |
3.6479 |
2.6245 |
4.9102 |
1.3069 |
6.1849 |
| 3.6349 |
3.2944 |
6.8085 |
6.8085 |
1.0948 |
1.0948 |
| H7 |
1.0951 |
2.1927 |
2.0792 |
2.7031 |
3.2944 |
3.6349 |
| 3.1427 |
3.9540 |
3.9540 |
4.2109 |
4.2109 |
| H8 |
2.1927 |
1.0951 |
2.7031 |
2.0792 |
3.6349 |
3.2944 |
3.1427 |
| 4.2109 |
4.2109 |
3.9540 |
3.9540 |
| H9 |
3.3276 |
4.2922 |
2.0961 |
5.5430 |
1.0948 |
6.8085 |
3.9540 |
4.2109 |
| 1.8709 |
7.3043 |
7.5402 |
| H10 |
3.3276 |
4.2922 |
2.0961 |
5.5430 |
1.0948 |
6.8085 |
3.9540 |
4.2109 |
1.8709 |
| 7.5402 |
7.3043 |
| H11 |
4.2922 |
3.3276 |
5.5430 |
2.0961 |
6.8085 |
1.0948 |
4.2109 |
3.9540 |
7.3043 |
7.5402 |
| 1.8709 |
| H12 |
4.2922 |
3.3276 |
5.5430 |
2.0961 |
6.8085 |
1.0948 |
4.2109 |
3.9540 |
7.5402 |
7.3043 |
1.8709 |
|
Maximum atom distance is 7.5402Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.921 |
|
C1 |
C3 |
C5 |
179.970 |
|
C2 |
C1 |
C3 |
123.921 |
|
C2 |
C4 |
C6 |
179.970 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.340 |
|
C2 |
C1 |
H7 |
117.340 |
|
C3 |
C1 |
H7 |
118.739 |
|
C3 |
C5 |
H9 |
121.302 |
|
C3 |
C5 |
H10 |
121.302 |
|
C4 |
C2 |
H8 |
118.739 |
|
C4 |
C6 |
H11 |
121.302 |
|
C4 |
C6 |
H12 |
121.302 |
|
H9 |
C5 |
H10 |
117.395 |
|
H11 |
C6 |
H12 |
117.395 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.