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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 (Hexa-1,5-diene-3-yne)
1Ag C2H
1910171554
InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2 INChIKey=AUBDSFLQOBEOPX-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0309 |
0.5913 |
0.0000 |
|
0.5640 |
0.1803 |
0.0000 |
| C2 |
-0.0309 |
-0.5913 |
0.0000 |
|
-0.5640 |
-0.1803 |
0.0000 |
| C3 |
-0.0309 |
2.0194 |
0.0000 |
|
1.9608 |
0.4837 |
0.0000 |
| C4 |
0.0309 |
-2.0194 |
0.0000 |
|
-1.9608 |
-0.4837 |
0.0000 |
| C5 |
1.0341 |
2.8032 |
0.0000 |
|
2.4480 |
1.7131 |
0.0000 |
| C6 |
-1.0341 |
-2.8032 |
0.0000 |
|
-2.4480 |
-1.7131 |
0.0000 |
| H7 |
-1.0121 |
2.4578 |
0.0000 |
|
2.6344 |
-0.3537 |
0.0000 |
| H8 |
1.0121 |
-2.4578 |
0.0000 |
|
-2.6344 |
0.3537 |
0.0000 |
| H9 |
2.0306 |
2.4041 |
0.0000 |
|
1.8086 |
2.5753 |
0.0000 |
| H10 |
0.9200 |
3.8688 |
0.0000 |
|
3.5076 |
1.8738 |
0.0000 |
| H11 |
-2.0306 |
-2.4041 |
0.0000 |
|
-1.8086 |
-2.5753 |
0.0000 |
| H12 |
-0.9200 |
-3.8688 |
0.0000 |
|
-3.5076 |
-1.8738 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.1842 |
1.4294 |
2.6107 |
2.4288 |
3.5577 |
2.1382 |
3.2031 |
2.6991 |
3.3960 |
3.6362 |
4.5604 |
| C2 |
1.1842 |
| 2.6107 |
1.4294 |
3.5577 |
2.4288 |
3.2031 |
2.1382 |
3.6362 |
4.5604 |
2.6991 |
3.3960 |
| C3 |
1.4294 |
2.6107 |
| 4.0392 |
1.3224 |
4.9258 |
1.0747 |
4.5971 |
2.0971 |
2.0796 |
4.8545 |
5.9549 |
| C4 |
2.6107 |
1.4294 |
4.0392 |
| 4.9258 |
1.3224 |
4.5971 |
1.0747 |
4.8545 |
5.9549 |
2.0971 |
2.0796 |
| C5 |
2.4288 |
3.5577 |
1.3224 |
4.9258 |
| 5.9758 |
2.0752 |
5.2611 |
1.0734 |
1.0717 |
6.0422 |
6.9523 |
| C6 |
3.5577 |
2.4288 |
4.9258 |
1.3224 |
5.9758 |
| 5.2611 |
2.0752 |
6.0422 |
6.9523 |
1.0734 |
1.0717 |
| H7 |
2.1382 |
3.2031 |
1.0747 |
4.5971 |
2.0752 |
5.2611 |
| 5.3161 |
3.0432 |
2.3925 |
4.9675 |
6.3273 |
| H8 |
3.2031 |
2.1382 |
4.5971 |
1.0747 |
5.2611 |
2.0752 |
5.3161 |
| 4.9675 |
6.3273 |
3.0432 |
2.3925 |
| H9 |
2.6991 |
3.6362 |
2.0971 |
4.8545 |
1.0734 |
6.0422 |
3.0432 |
4.9675 |
| 1.8381 |
6.2938 |
6.9322 |
| H10 |
3.3960 |
4.5604 |
2.0796 |
5.9549 |
1.0717 |
6.9523 |
2.3925 |
6.3273 |
1.8381 |
| 6.9322 |
7.9534 |
| H11 |
3.6362 |
2.6991 |
4.8545 |
2.0971 |
6.0422 |
1.0734 |
4.9675 |
3.0432 |
6.2938 |
6.9322 |
| 1.8381 |
| H12 |
4.5604 |
3.3960 |
5.9549 |
2.0796 |
6.9523 |
1.0717 |
6.3273 |
2.3925 |
6.9322 |
7.9534 |
1.8381 |
|
Maximum atom distance is 7.9534Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
174.527 |
|
C1 |
C3 |
C5 |
123.873 |
|
C2 |
C1 |
C3 |
174.527 |
|
C2 |
C4 |
C6 |
123.873 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
116.557 |
|
C2 |
C4 |
H8 |
116.557 |
|
C3 |
C5 |
H9 |
121.820 |
|
C3 |
C5 |
H10 |
120.244 |
|
C4 |
C6 |
H11 |
121.820 |
|
C4 |
C6 |
H12 |
120.244 |
|
C5 |
C3 |
H7 |
119.569 |
|
C6 |
C4 |
H8 |
119.569 |
|
H9 |
C5 |
H10 |
117.937 |
|
H11 |
C6 |
H12 |
117.937 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.