|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H4 ((Z)-Hexa-1,5-diyne-3-ene)
1A1 C2V
1910171554
InChI=1S/C6H4/c1-3-5-6-4-2/h1-2,5-6H/b6-5- INChIKey=KIWAUQFHKHLABA-WAYWQWQTSA-N
MP2/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6785 |
1.1228 |
|
1.1228 |
0.0000 |
0.6785 |
C2 |
0.0000 |
-0.6785 |
1.1228 |
|
1.1228 |
0.0000 |
-0.6785 |
C3 |
0.0000 |
1.4581 |
-0.0651 |
|
-0.0651 |
0.0000 |
1.4581 |
C4 |
0.0000 |
-1.4581 |
-0.0651 |
|
-0.0651 |
0.0000 |
-1.4581 |
H5 |
0.0000 |
1.2030 |
2.0635 |
|
2.0635 |
0.0000 |
1.2030 |
H6 |
0.0000 |
-1.2030 |
2.0635 |
|
2.0635 |
0.0000 |
-1.2030 |
C7 |
0.0000 |
2.1507 |
-1.0739 |
|
-1.0739 |
0.0000 |
2.1507 |
C8 |
0.0000 |
-2.1507 |
-1.0739 |
|
-1.0739 |
0.0000 |
-2.1507 |
H9 |
0.0000 |
2.7307 |
-1.9661 |
|
-1.9661 |
0.0000 |
2.7307 |
H10 |
0.0000 |
-2.7307 |
-1.9661 |
|
-1.9661 |
0.0000 |
-2.7307 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
C7 |
C8 |
H9 |
H10 |
C1 |
|
1.3569 |
1.4209 |
2.4446 |
1.0770 |
2.1035 |
2.6445 |
3.5819 |
3.7085 |
4.6004 |
C2 |
1.3569 |
| 2.4446 |
1.4209 |
2.1035 |
1.0770 |
3.5819 |
2.6445 |
4.6004 |
3.7085 |
C3 |
1.4209 |
2.4446 |
| 2.9162 |
2.1438 |
3.4077 |
1.2237 |
3.7472 |
2.2877 |
4.6000 |
C4 |
2.4446 |
1.4209 |
2.9162 |
| 3.4077 |
2.1438 |
3.7472 |
1.2237 |
4.6000 |
2.2877 |
H5 |
1.0770 |
2.1035 |
2.1438 |
3.4077 |
| 2.4060 |
3.2774 |
4.5925 |
4.3094 |
5.6313 |
H6 |
2.1035 |
1.0770 |
3.4077 |
2.1438 |
2.4060 |
| 4.5925 |
3.2774 |
5.6313 |
4.3094 |
C7 |
2.6445 |
3.5819 |
1.2237 |
3.7472 |
3.2774 |
4.5925 |
| 4.3014 |
1.0641 |
4.9623 |
C8 |
3.5819 |
2.6445 |
3.7472 |
1.2237 |
4.5925 |
3.2774 |
4.3014 |
| 4.9623 |
1.0641 |
H9 |
3.7085 |
4.6004 |
2.2877 |
4.6000 |
4.3094 |
5.6313 |
1.0641 |
4.9623 |
| 5.4614 |
H10 |
4.6004 |
3.7085 |
4.6000 |
2.2877 |
5.6313 |
4.3094 |
4.9623 |
1.0641 |
5.4614 |
|
Maximum atom distance is 5.6313Å
between atoms H5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
123.277 |
|
C1 |
C3 |
C7 |
178.807 |
C2 |
C1 |
C3 |
123.277 |
|
C2 |
C4 |
C8 |
178.807 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
119.146 |
|
C2 |
C1 |
H5 |
119.146 |
C3 |
C1 |
H5 |
117.577 |
|
C3 |
C7 |
H9 |
178.558 |
C4 |
C2 |
H6 |
117.577 |
|
C4 |
C8 |
H10 |
178.558 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.