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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
PBEPBEultrafine/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3330 |
0.5885 |
0.0000 |
|
0.6513 |
-0.1818 |
0.0000 |
| C2 |
0.3330 |
-0.5885 |
0.0000 |
|
-0.6513 |
0.1818 |
0.0000 |
| C3 |
0.3330 |
1.8404 |
0.0000 |
|
1.7065 |
0.7656 |
0.0000 |
| C4 |
-0.3330 |
-1.8404 |
0.0000 |
|
-1.7065 |
-0.7656 |
0.0000 |
| N5 |
0.8541 |
2.8842 |
0.0000 |
|
2.5945 |
1.5222 |
0.0000 |
| N6 |
-0.8541 |
-2.8842 |
0.0000 |
|
-2.5945 |
-1.5222 |
0.0000 |
| H7 |
-1.4245 |
0.6124 |
0.0000 |
|
0.9368 |
-1.2356 |
0.0000 |
| H8 |
1.4245 |
-0.6124 |
0.0000 |
|
-0.9368 |
1.2356 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
|
1.3524 |
1.4181 |
2.4289 |
2.5845 |
3.5116 |
1.0917 |
2.1286 |
| C2 |
1.3524 |
| 2.4289 |
1.4181 |
3.5116 |
2.5845 |
2.1286 |
1.0917 |
| C3 |
1.4181 |
2.4289 |
| 3.7406 |
1.1666 |
4.8715 |
2.1440 |
2.6847 |
| C4 |
2.4289 |
1.4181 |
3.7406 |
| 4.8715 |
1.1666 |
2.6847 |
2.1440 |
| N5 |
2.5845 |
3.5116 |
1.1666 |
4.8715 |
| 6.0161 |
3.2176 |
3.5429 |
| N6 |
3.5116 |
2.5845 |
4.8715 |
1.1666 |
6.0161 |
| 3.5429 |
3.2176 |
| H7 |
1.0917 |
2.1286 |
2.1440 |
2.6847 |
3.2176 |
3.5429 |
| 3.1011 |
| H8 |
2.1286 |
1.0917 |
2.6847 |
2.1440 |
3.5429 |
3.2176 |
3.1011 |
|
Maximum atom distance is 6.0161Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
122.480 |
|
C1 |
C3 |
N5 |
178.514 |
|
C2 |
C1 |
C3 |
122.480 |
|
C2 |
C4 |
N6 |
178.514 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
120.764 |
|
C2 |
C1 |
H7 |
120.764 |
|
C3 |
C1 |
H7 |
116.756 |
|
C4 |
C2 |
H8 |
116.756 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.