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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/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5997 |
0.0000 |
|
0.5797 |
0.1537 |
0.0000 |
| C2 |
0.0000 |
-0.5997 |
0.0000 |
|
-0.5797 |
-0.1537 |
0.0000 |
| C3 |
0.0000 |
2.0310 |
0.0000 |
|
1.9631 |
0.5207 |
0.0000 |
| C4 |
0.0000 |
-2.0310 |
0.0000 |
|
-1.9631 |
-0.5207 |
0.0000 |
| C5 |
1.0954 |
2.7814 |
0.0000 |
|
2.4076 |
1.7719 |
0.0000 |
| C6 |
-1.0954 |
-2.7814 |
0.0000 |
|
-2.4076 |
-1.7719 |
0.0000 |
| H7 |
-0.9675 |
2.4994 |
0.0000 |
|
2.6639 |
-0.2944 |
0.0000 |
| H8 |
0.9675 |
-2.4994 |
0.0000 |
|
-2.6639 |
0.2944 |
0.0000 |
| H9 |
2.0780 |
2.3513 |
0.0000 |
|
1.7399 |
2.6113 |
0.0000 |
| H10 |
1.0323 |
3.8519 |
0.0000 |
|
3.4585 |
1.9853 |
0.0000 |
| H11 |
-2.0780 |
-2.3513 |
0.0000 |
|
-1.7399 |
-2.6113 |
0.0000 |
| H12 |
-1.0323 |
-3.8519 |
0.0000 |
|
-3.4585 |
-1.9853 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.1994 |
1.4313 |
2.6307 |
2.4412 |
3.5541 |
2.1319 |
3.2466 |
2.7177 |
3.4121 |
3.6092 |
4.5697 |
| C2 |
1.1994 |
| 2.6307 |
1.4313 |
3.5541 |
2.4412 |
3.2466 |
2.1319 |
3.6092 |
4.5697 |
2.7177 |
3.4121 |
| C3 |
1.4313 |
2.6307 |
| 4.0619 |
1.3278 |
4.9354 |
1.0749 |
4.6325 |
2.1025 |
2.0932 |
4.8499 |
5.9727 |
| C4 |
2.6307 |
1.4313 |
4.0619 |
| 4.9354 |
1.3278 |
4.6325 |
1.0749 |
4.8499 |
5.9727 |
2.1025 |
2.0932 |
| C5 |
2.4412 |
3.5541 |
1.3278 |
4.9354 |
| 5.9786 |
2.0821 |
5.2823 |
1.0726 |
1.0723 |
6.0344 |
6.9662 |
| C6 |
3.5541 |
2.4412 |
4.9354 |
1.3278 |
5.9786 |
| 5.2823 |
2.0821 |
6.0344 |
6.9662 |
1.0726 |
1.0723 |
| H7 |
2.1319 |
3.2466 |
1.0749 |
4.6325 |
2.0821 |
5.2823 |
| 5.3602 |
3.0491 |
2.4142 |
4.9761 |
6.3516 |
| H8 |
3.2466 |
2.1319 |
4.6325 |
1.0749 |
5.2823 |
2.0821 |
5.3602 |
| 4.9761 |
6.3516 |
3.0491 |
2.4142 |
| H9 |
2.7177 |
3.6092 |
2.1025 |
4.8499 |
1.0726 |
6.0344 |
3.0491 |
4.9761 |
| 1.8290 |
6.2758 |
6.9392 |
| H10 |
3.4121 |
4.5697 |
2.0932 |
5.9727 |
1.0723 |
6.9662 |
2.4142 |
6.3516 |
1.8290 |
| 6.9392 |
7.9756 |
| H11 |
3.6092 |
2.7177 |
4.8499 |
2.1025 |
6.0344 |
1.0726 |
4.9761 |
3.0491 |
6.2758 |
6.9392 |
| 1.8290 |
| H12 |
4.5697 |
3.4121 |
5.9727 |
2.0932 |
6.9662 |
1.0723 |
6.3516 |
2.4142 |
6.9392 |
7.9756 |
1.8290 |
|
Maximum atom distance is 7.9756Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
180.000 |
|
C1 |
C3 |
C5 |
124.415 |
|
C2 |
C1 |
C3 |
180.000 |
|
C2 |
C4 |
C6 |
124.415 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
115.834 |
|
C2 |
C4 |
H8 |
115.834 |
|
C3 |
C5 |
H9 |
121.944 |
|
C3 |
C5 |
H10 |
121.044 |
|
C4 |
C6 |
H11 |
121.944 |
|
C4 |
C6 |
H12 |
121.044 |
|
C5 |
C3 |
H7 |
119.751 |
|
C6 |
C4 |
H8 |
119.751 |
|
H9 |
C5 |
H10 |
117.013 |
|
H11 |
C6 |
H12 |
117.013 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.