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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
PBEPBE/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3273 |
0.6586 |
0.0000 |
|
0.7222 |
-0.1386 |
0.0000 |
| C2 |
0.3273 |
-0.6586 |
0.0000 |
|
-0.7222 |
0.1386 |
0.0000 |
| C3 |
0.3273 |
1.8026 |
0.0000 |
|
1.6488 |
0.7987 |
0.0000 |
| C4 |
-0.3273 |
-1.8026 |
0.0000 |
|
-1.6488 |
-0.7987 |
0.0000 |
| C5 |
0.9778 |
2.9373 |
0.0000 |
|
2.5675 |
1.7298 |
0.0000 |
| C6 |
-0.9778 |
-2.9373 |
0.0000 |
|
-2.5675 |
-1.7298 |
0.0000 |
| H7 |
-1.4200 |
0.6644 |
0.0000 |
|
1.0209 |
-1.1898 |
0.0000 |
| H8 |
1.4200 |
-0.6644 |
0.0000 |
|
-1.0209 |
1.1898 |
0.0000 |
| H9 |
1.2883 |
3.4162 |
0.9318 |
|
2.9455 |
2.1573 |
0.9318 |
| H10 |
1.2883 |
3.4162 |
-0.9318 |
|
2.9455 |
2.1573 |
-0.9318 |
| H11 |
-1.2883 |
-3.4162 |
0.9318 |
|
-2.9455 |
-2.1573 |
0.9318 |
| H12 |
-1.2883 |
-3.4162 |
-0.9318 |
|
-2.9455 |
-2.1573 |
-0.9318 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4708 |
1.3180 |
2.4612 |
2.6260 |
3.6543 |
1.0928 |
2.1916 |
3.3291 |
3.3291 |
4.2890 |
4.2890 |
| C2 |
1.4708 |
| 2.4612 |
1.3180 |
3.6543 |
2.6260 |
2.1916 |
1.0928 |
4.2890 |
4.2890 |
3.3291 |
3.3291 |
| C3 |
1.3180 |
2.4612 |
| 3.6641 |
1.3080 |
4.9163 |
2.0853 |
2.6982 |
2.0966 |
2.0966 |
5.5421 |
5.5421 |
| C4 |
2.4612 |
1.3180 |
3.6641 |
| 4.9163 |
1.3080 |
2.6982 |
2.0853 |
5.5421 |
5.5421 |
2.0966 |
2.0966 |
| C5 |
2.6260 |
3.6543 |
1.3080 |
4.9163 |
| 6.1916 |
3.3039 |
3.6288 |
1.0927 |
1.0927 |
6.8096 |
6.8096 |
| C6 |
3.6543 |
2.6260 |
4.9163 |
1.3080 |
6.1916 |
| 3.6288 |
3.3039 |
6.8096 |
6.8096 |
1.0927 |
1.0927 |
| H7 |
1.0928 |
2.1916 |
2.0853 |
2.6982 |
3.3039 |
3.6288 |
| 3.1355 |
3.9719 |
3.9719 |
4.1877 |
4.1877 |
| H8 |
2.1916 |
1.0928 |
2.6982 |
2.0853 |
3.6288 |
3.3039 |
3.1355 |
| 4.1877 |
4.1877 |
3.9719 |
3.9719 |
| H9 |
3.3291 |
4.2890 |
2.0966 |
5.5421 |
1.0927 |
6.8096 |
3.9719 |
4.1877 |
| 1.8636 |
7.3021 |
7.5362 |
| H10 |
3.3291 |
4.2890 |
2.0966 |
5.5421 |
1.0927 |
6.8096 |
3.9719 |
4.1877 |
1.8636 |
| 7.5362 |
7.3021 |
| H11 |
4.2890 |
3.3291 |
5.5421 |
2.0966 |
6.8096 |
1.0927 |
4.1877 |
3.9719 |
7.3021 |
7.5362 |
| 1.8636 |
| H12 |
4.2890 |
3.3291 |
5.5421 |
2.0966 |
6.8096 |
1.0927 |
4.1877 |
3.9719 |
7.5362 |
7.3021 |
1.8636 |
|
Maximum atom distance is 7.5362Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.801 |
|
C1 |
C3 |
C5 |
179.949 |
|
C2 |
C1 |
C3 |
123.801 |
|
C2 |
C4 |
C6 |
179.949 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.731 |
|
C2 |
C1 |
H7 |
116.731 |
|
C3 |
C1 |
H7 |
119.469 |
|
C3 |
C5 |
H9 |
121.436 |
|
C3 |
C5 |
H10 |
121.436 |
|
C4 |
C2 |
H8 |
119.469 |
|
C4 |
C6 |
H11 |
121.436 |
|
C4 |
C6 |
H12 |
121.436 |
|
H9 |
C5 |
H10 |
117.024 |
|
H11 |
C6 |
H12 |
117.024 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.