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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
LSDA/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3297 |
0.6607 |
0.0000 |
|
0.7251 |
-0.1399 |
0.0000 |
| C2 |
0.3297 |
-0.6607 |
0.0000 |
|
-0.7251 |
0.1399 |
0.0000 |
| C3 |
0.3297 |
1.8096 |
0.0000 |
|
1.6543 |
0.8041 |
0.0000 |
| C4 |
-0.3297 |
-1.8096 |
0.0000 |
|
-1.6543 |
-0.8041 |
0.0000 |
| C5 |
0.9844 |
2.9444 |
0.0000 |
|
2.5712 |
1.7398 |
0.0000 |
| C6 |
-0.9844 |
-2.9444 |
0.0000 |
|
-2.5712 |
-1.7398 |
0.0000 |
| H7 |
-1.4331 |
0.6608 |
0.0000 |
|
1.0218 |
-1.2027 |
0.0000 |
| H8 |
1.4331 |
-0.6608 |
0.0000 |
|
-1.0218 |
1.2027 |
0.0000 |
| H9 |
1.2747 |
3.4512 |
0.9341 |
|
2.9814 |
2.1557 |
0.9341 |
| H10 |
1.2747 |
3.4512 |
-0.9341 |
|
2.9814 |
2.1557 |
-0.9341 |
| H11 |
-1.2747 |
-3.4512 |
0.9341 |
|
-2.9814 |
-2.1557 |
0.9341 |
| H12 |
-1.2747 |
-3.4512 |
-0.9341 |
|
-2.9814 |
-2.1557 |
-0.9341 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4769 |
1.3247 |
2.4703 |
2.6347 |
3.6641 |
1.1034 |
2.2032 |
3.3516 |
3.3516 |
4.3213 |
4.3213 |
| C2 |
1.4769 |
| 2.4703 |
1.3247 |
3.6641 |
2.6347 |
2.2032 |
1.1034 |
4.3213 |
4.3213 |
3.3516 |
3.3516 |
| C3 |
1.3247 |
2.4703 |
| 3.6788 |
1.3101 |
4.9322 |
2.1041 |
2.7056 |
2.1120 |
2.1120 |
5.5788 |
5.5788 |
| C4 |
2.4703 |
1.3247 |
3.6788 |
| 4.9322 |
1.3101 |
2.7056 |
2.1041 |
5.5788 |
5.5788 |
2.1120 |
2.1120 |
| C5 |
2.6347 |
3.6641 |
1.3101 |
4.9322 |
| 6.2091 |
3.3255 |
3.6330 |
1.1017 |
1.1017 |
6.8469 |
6.8469 |
| C6 |
3.6641 |
2.6347 |
4.9322 |
1.3101 |
6.2091 |
| 3.6330 |
3.3255 |
6.8469 |
6.8469 |
1.1017 |
1.1017 |
| H7 |
1.1034 |
2.2032 |
2.1041 |
2.7056 |
3.3255 |
3.6330 |
| 3.1563 |
3.9989 |
3.9989 |
4.2198 |
4.2198 |
| H8 |
2.2032 |
1.1034 |
2.7056 |
2.1041 |
3.6330 |
3.3255 |
3.1563 |
| 4.2198 |
4.2198 |
3.9989 |
3.9989 |
| H9 |
3.3516 |
4.3213 |
2.1120 |
5.5788 |
1.1017 |
6.8469 |
3.9989 |
4.2198 |
| 1.8682 |
7.3582 |
7.5917 |
| H10 |
3.3516 |
4.3213 |
2.1120 |
5.5788 |
1.1017 |
6.8469 |
3.9989 |
4.2198 |
1.8682 |
| 7.5917 |
7.3582 |
| H11 |
4.3213 |
3.3516 |
5.5788 |
2.1120 |
6.8469 |
1.1017 |
4.2198 |
3.9989 |
7.3582 |
7.5917 |
| 1.8682 |
| H12 |
4.3213 |
3.3516 |
5.5788 |
2.1120 |
6.8469 |
1.1017 |
4.2198 |
3.9989 |
7.5917 |
7.3582 |
1.8682 |
|
Maximum atom distance is 7.5917Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.627 |
|
C1 |
C3 |
C5 |
179.872 |
|
C2 |
C1 |
C3 |
123.627 |
|
C2 |
C4 |
C6 |
179.872 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.523 |
|
C2 |
C1 |
H7 |
116.523 |
|
C3 |
C1 |
H7 |
119.850 |
|
C3 |
C5 |
H9 |
122.018 |
|
C3 |
C5 |
H10 |
122.018 |
|
C4 |
C2 |
H8 |
119.850 |
|
C4 |
C6 |
H11 |
122.018 |
|
C4 |
C6 |
H12 |
122.018 |
|
H9 |
C5 |
H10 |
115.964 |
|
H11 |
C6 |
H12 |
115.964 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.