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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 C4H2N2 (Fumaronitrile)
1Ag C2H
1910171554
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+ INChIKey=KYPOHTVBFVELTG-OWOJBTEDSA-N
HF/STO-3G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3349 |
0.5710 |
0.0000 |
|
0.6351 |
-0.1868 |
0.0000 |
| C2 |
0.3349 |
-0.5710 |
0.0000 |
|
-0.6351 |
0.1868 |
0.0000 |
| C3 |
0.3349 |
1.8655 |
0.0000 |
|
1.7291 |
0.7762 |
0.0000 |
| C4 |
-0.3349 |
-1.8655 |
0.0000 |
|
-1.7291 |
-0.7762 |
0.0000 |
| N5 |
0.8631 |
2.8952 |
0.0000 |
|
2.6004 |
1.5378 |
0.0000 |
| N6 |
-0.8631 |
-2.8952 |
0.0000 |
|
-2.6004 |
-1.5378 |
0.0000 |
| H7 |
-1.4211 |
0.5949 |
0.0000 |
|
0.9210 |
-1.2350 |
0.0000 |
| H8 |
1.4211 |
-0.5949 |
0.0000 |
|
-0.9210 |
1.2350 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
|
1.3240 |
1.4575 |
2.4366 |
2.6147 |
3.5062 |
1.0865 |
2.1078 |
| C2 |
1.3240 |
| 2.4366 |
1.4575 |
3.5062 |
2.6147 |
2.1078 |
1.0865 |
| C3 |
1.4575 |
2.4366 |
| 3.7907 |
1.1573 |
4.9091 |
2.1675 |
2.6895 |
| C4 |
2.4366 |
1.4575 |
3.7907 |
| 4.9091 |
1.1573 |
2.6895 |
2.1675 |
| N5 |
2.6147 |
3.5062 |
1.1573 |
4.9091 |
| 6.0422 |
3.2418 |
3.5344 |
| N6 |
3.5062 |
2.6147 |
4.9091 |
1.1573 |
6.0422 |
| 3.5344 |
3.2418 |
| H7 |
1.0865 |
2.1078 |
2.1675 |
2.6895 |
3.2418 |
3.5344 |
| 3.0812 |
| H8 |
2.1078 |
1.0865 |
2.6895 |
2.1675 |
3.5344 |
3.2418 |
3.0812 |
|
Maximum atom distance is 6.0422Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
122.252 |
|
C1 |
C3 |
N5 |
179.800 |
|
C2 |
C1 |
C3 |
122.252 |
|
C2 |
C4 |
N6 |
179.800 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
121.647 |
|
C2 |
C1 |
H7 |
121.647 |
|
C3 |
C1 |
H7 |
116.101 |
|
C4 |
C2 |
H8 |
116.101 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.