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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
MP3/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3317 |
0.6579 |
0.0000 |
|
0.7240 |
-0.1365 |
0.0000 |
| C2 |
0.3317 |
-0.6579 |
0.0000 |
|
-0.7240 |
0.1365 |
0.0000 |
| C3 |
0.3317 |
1.7977 |
0.0000 |
|
1.6355 |
0.8167 |
0.0000 |
| C4 |
-0.3317 |
-1.7977 |
0.0000 |
|
-1.6355 |
-0.8167 |
0.0000 |
| C5 |
0.9968 |
2.9292 |
0.0000 |
|
2.5385 |
1.7691 |
0.0000 |
| C6 |
-0.9968 |
-2.9292 |
0.0000 |
|
-2.5385 |
-1.7691 |
0.0000 |
| H7 |
-1.4147 |
0.6734 |
0.0000 |
|
1.0389 |
-1.1729 |
0.0000 |
| H8 |
1.4147 |
-0.6734 |
0.0000 |
|
-1.0389 |
1.1729 |
0.0000 |
| H9 |
1.2791 |
3.4138 |
0.9247 |
|
2.9259 |
2.1746 |
0.9247 |
| H10 |
1.2791 |
3.4138 |
-0.9247 |
|
2.9259 |
2.1746 |
-0.9247 |
| H11 |
-1.2791 |
-3.4138 |
0.9247 |
|
-2.9259 |
-2.1746 |
0.9247 |
| H12 |
-1.2791 |
-3.4138 |
-0.9247 |
|
-2.9259 |
-2.1746 |
-0.9247 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4736 |
1.3189 |
2.4556 |
2.6313 |
3.6482 |
1.0831 |
2.1960 |
3.3233 |
3.3233 |
4.2814 |
4.2814 |
| C2 |
1.4736 |
| 2.4556 |
1.3189 |
3.6482 |
2.6313 |
2.1960 |
1.0831 |
4.2814 |
4.2814 |
3.3233 |
3.3233 |
| C3 |
1.3189 |
2.4556 |
| 3.6562 |
1.3124 |
4.9101 |
2.0770 |
2.6981 |
2.0890 |
2.0890 |
5.5326 |
5.5326 |
| C4 |
2.4556 |
1.3189 |
3.6562 |
| 4.9101 |
1.3124 |
2.6981 |
2.0770 |
5.5326 |
5.5326 |
2.0890 |
2.0890 |
| C5 |
2.6313 |
3.6482 |
1.3124 |
4.9101 |
| 6.1883 |
3.3021 |
3.6268 |
1.0814 |
1.0814 |
6.8020 |
6.8020 |
| C6 |
3.6482 |
2.6313 |
4.9101 |
1.3124 |
6.1883 |
| 3.6268 |
3.3021 |
6.8020 |
6.8020 |
1.0814 |
1.0814 |
| H7 |
1.0831 |
2.1960 |
2.0770 |
2.6981 |
3.3021 |
3.6268 |
| 3.1337 |
3.9524 |
3.9524 |
4.1927 |
4.1927 |
| H8 |
2.1960 |
1.0831 |
2.6981 |
2.0770 |
3.6268 |
3.3021 |
3.1337 |
| 4.1927 |
4.1927 |
3.9524 |
3.9524 |
| H9 |
3.3233 |
4.2814 |
2.0890 |
5.5326 |
1.0814 |
6.8020 |
3.9524 |
4.1927 |
| 1.8493 |
7.2910 |
7.5219 |
| H10 |
3.3233 |
4.2814 |
2.0890 |
5.5326 |
1.0814 |
6.8020 |
3.9524 |
4.1927 |
1.8493 |
| 7.5219 |
7.2910 |
| H11 |
4.2814 |
3.3233 |
5.5326 |
2.0890 |
6.8020 |
1.0814 |
4.1927 |
3.9524 |
7.2910 |
7.5219 |
| 1.8493 |
| H12 |
4.2814 |
3.3233 |
5.5326 |
2.0890 |
6.8020 |
1.0814 |
4.1927 |
3.9524 |
7.5219 |
7.2910 |
1.8493 |
|
Maximum atom distance is 7.5219Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
123.042 |
|
C1 |
C3 |
C5 |
179.752 |
|
C2 |
C1 |
C3 |
123.042 |
|
C2 |
C4 |
C6 |
179.752 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.581 |
|
C2 |
C1 |
H7 |
117.581 |
|
C3 |
C1 |
H7 |
119.377 |
|
C3 |
C5 |
H9 |
121.236 |
|
C3 |
C5 |
H10 |
121.236 |
|
C4 |
C2 |
H8 |
119.377 |
|
C4 |
C6 |
H11 |
121.236 |
|
C4 |
C6 |
H12 |
121.236 |
|
H9 |
C5 |
H10 |
117.527 |
|
H11 |
C6 |
H12 |
117.527 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.