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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
BLYP/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3241 |
0.6596 |
0.0000 |
|
0.7225 |
-0.1350 |
0.0000 |
| C2 |
0.3241 |
-0.6596 |
0.0000 |
|
-0.7225 |
0.1350 |
0.0000 |
| C3 |
0.3241 |
1.8083 |
0.0000 |
|
1.6548 |
0.7980 |
0.0000 |
| C4 |
-0.3241 |
-1.8083 |
0.0000 |
|
-1.6548 |
-0.7980 |
0.0000 |
| C5 |
0.9676 |
2.9465 |
0.0000 |
|
2.5782 |
1.7236 |
0.0000 |
| C6 |
-0.9676 |
-2.9465 |
0.0000 |
|
-2.5782 |
-1.7236 |
0.0000 |
| H7 |
-1.4160 |
0.6720 |
0.0000 |
|
1.0277 |
-1.1835 |
0.0000 |
| H8 |
1.4160 |
-0.6720 |
0.0000 |
|
-1.0277 |
1.1835 |
0.0000 |
| H9 |
1.2484 |
3.4462 |
0.9287 |
|
2.9841 |
2.1283 |
0.9287 |
| H10 |
1.2484 |
3.4462 |
-0.9287 |
|
2.9841 |
2.1283 |
-0.9287 |
| H11 |
-1.2484 |
-3.4462 |
0.9287 |
|
-2.9841 |
-2.1283 |
0.9287 |
| H12 |
-1.2484 |
-3.4462 |
-0.9287 |
|
-2.9841 |
-2.1283 |
-0.9287 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4699 |
1.3190 |
2.4680 |
2.6264 |
3.6631 |
1.0920 |
2.1912 |
3.3317 |
3.3317 |
4.3099 |
4.3099 |
| C2 |
1.4699 |
| 2.4680 |
1.3190 |
3.6631 |
2.6264 |
2.1912 |
1.0920 |
4.3099 |
4.3099 |
3.3317 |
3.3317 |
| C3 |
1.3190 |
2.4680 |
| 3.6743 |
1.3074 |
4.9271 |
2.0783 |
2.7101 |
2.0975 |
2.0975 |
5.5629 |
5.5629 |
| C4 |
2.4680 |
1.3190 |
3.6743 |
| 4.9271 |
1.3074 |
2.7101 |
2.0783 |
5.5629 |
5.5629 |
2.0975 |
2.0975 |
| C5 |
2.6264 |
3.6631 |
1.3074 |
4.9271 |
| 6.2025 |
3.2946 |
3.6462 |
1.0914 |
1.0914 |
6.8293 |
6.8293 |
| C6 |
3.6631 |
2.6264 |
4.9271 |
1.3074 |
6.2025 |
| 3.6462 |
3.2946 |
6.8293 |
6.8293 |
1.0914 |
1.0914 |
| H7 |
1.0920 |
2.1912 |
2.0783 |
2.7101 |
3.2946 |
3.6462 |
| 3.1348 |
3.9570 |
3.9570 |
4.2250 |
4.2250 |
| H8 |
2.1912 |
1.0920 |
2.7101 |
2.0783 |
3.6462 |
3.2946 |
3.1348 |
| 4.2250 |
4.2250 |
3.9570 |
3.9570 |
| H9 |
3.3317 |
4.3099 |
2.0975 |
5.5629 |
1.0914 |
6.8293 |
3.9570 |
4.2250 |
| 1.8574 |
7.3307 |
7.5624 |
| H10 |
3.3317 |
4.3099 |
2.0975 |
5.5629 |
1.0914 |
6.8293 |
3.9570 |
4.2250 |
1.8574 |
| 7.5624 |
7.3307 |
| H11 |
4.3099 |
3.3317 |
5.5629 |
2.0975 |
6.8293 |
1.0914 |
4.2250 |
3.9570 |
7.3307 |
7.5624 |
| 1.8574 |
| H12 |
4.3099 |
3.3317 |
5.5629 |
2.0975 |
6.8293 |
1.0914 |
4.2250 |
3.9570 |
7.5624 |
7.3307 |
1.8574 |
|
Maximum atom distance is 7.5624Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.398 |
|
C1 |
C3 |
C5 |
179.954 |
|
C2 |
C1 |
C3 |
124.398 |
|
C2 |
C4 |
C6 |
179.954 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.816 |
|
C2 |
C1 |
H7 |
116.816 |
|
C3 |
C1 |
H7 |
118.786 |
|
C3 |
C5 |
H9 |
121.686 |
|
C3 |
C5 |
H10 |
121.686 |
|
C4 |
C2 |
H8 |
118.786 |
|
C4 |
C6 |
H11 |
121.686 |
|
C4 |
C6 |
H12 |
121.686 |
|
H9 |
C5 |
H10 |
116.628 |
|
H11 |
C6 |
H12 |
116.628 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.