|
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 C4H2N2 (Fumaronitrile)
1Ag C2H
1910171554
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+ INChIKey=KYPOHTVBFVELTG-OWOJBTEDSA-N
B2PLYP/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3358 |
0.5829 |
0.0000 |
|
0.6471 |
-0.1840 |
0.0000 |
| C2 |
0.3358 |
-0.5829 |
0.0000 |
|
-0.6471 |
0.1840 |
0.0000 |
| C3 |
0.3358 |
1.8402 |
0.0000 |
|
1.7034 |
0.7731 |
0.0000 |
| C4 |
-0.3358 |
-1.8402 |
0.0000 |
|
-1.7034 |
-0.7731 |
0.0000 |
| N5 |
0.8669 |
2.8752 |
0.0000 |
|
2.5782 |
1.5399 |
0.0000 |
| N6 |
-0.8669 |
-2.8752 |
0.0000 |
|
-2.5782 |
-1.5399 |
0.0000 |
| H7 |
-1.4197 |
0.6037 |
0.0000 |
|
0.9308 |
-1.2303 |
0.0000 |
| H8 |
1.4197 |
-0.6037 |
0.0000 |
|
-0.9308 |
1.2303 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
|
1.3455 |
1.4254 |
2.4232 |
2.5886 |
3.4987 |
1.0841 |
2.1189 |
| C2 |
1.3455 |
| 2.4232 |
1.4254 |
3.4987 |
2.5886 |
2.1189 |
1.0841 |
| C3 |
1.4254 |
2.4232 |
| 3.7413 |
1.1632 |
4.8664 |
2.1473 |
2.6735 |
| C4 |
2.4232 |
1.4254 |
3.7413 |
| 4.8664 |
1.1632 |
2.6735 |
2.1473 |
| N5 |
2.5886 |
3.4987 |
1.1632 |
4.8664 |
| 6.0060 |
3.2230 |
3.5226 |
| N6 |
3.4987 |
2.5886 |
4.8664 |
1.1632 |
6.0060 |
| 3.5226 |
3.2230 |
| H7 |
1.0841 |
2.1189 |
2.1473 |
2.6735 |
3.2230 |
3.5226 |
| 3.0854 |
| H8 |
2.1189 |
1.0841 |
2.6735 |
2.1473 |
3.5226 |
3.2230 |
3.0854 |
|
Maximum atom distance is 6.0060Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.945 |
|
C1 |
C3 |
N5 |
179.054 |
|
C2 |
C1 |
C3 |
121.945 |
|
C2 |
C4 |
N6 |
179.054 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
121.044 |
|
C2 |
C1 |
H7 |
121.044 |
|
C3 |
C1 |
H7 |
117.011 |
|
C4 |
C2 |
H8 |
117.011 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.