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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
PBEPBE/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3328 |
0.5887 |
0.0000 |
|
0.6517 |
-0.1806 |
0.0000 |
| C2 |
0.3328 |
-0.5887 |
0.0000 |
|
-0.6517 |
0.1806 |
0.0000 |
| C3 |
0.3328 |
1.8404 |
0.0000 |
|
1.7054 |
0.7679 |
0.0000 |
| C4 |
-0.3328 |
-1.8404 |
0.0000 |
|
-1.7054 |
-0.7679 |
0.0000 |
| N5 |
0.8561 |
2.8835 |
0.0000 |
|
2.5910 |
1.5278 |
0.0000 |
| N6 |
-0.8561 |
-2.8835 |
0.0000 |
|
-2.5910 |
-1.5278 |
0.0000 |
| H7 |
-1.4244 |
0.6119 |
0.0000 |
|
0.9381 |
-1.2342 |
0.0000 |
| H8 |
1.4244 |
-0.6119 |
0.0000 |
|
-0.9381 |
1.2342 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
|
1.3525 |
1.4178 |
2.4291 |
2.5845 |
3.5114 |
1.0918 |
2.1281 |
| C2 |
1.3525 |
| 2.4291 |
1.4178 |
3.5114 |
2.5845 |
2.1281 |
1.0918 |
| C3 |
1.4178 |
2.4291 |
| 3.7406 |
1.1669 |
4.8713 |
2.1441 |
2.6842 |
| C4 |
2.4291 |
1.4178 |
3.7406 |
| 4.8713 |
1.1669 |
2.6842 |
2.1441 |
| N5 |
2.5845 |
3.5114 |
1.1669 |
4.8713 |
| 6.0158 |
3.2188 |
3.5412 |
| N6 |
3.5114 |
2.5845 |
4.8713 |
1.1669 |
6.0158 |
| 3.5412 |
3.2188 |
| H7 |
1.0918 |
2.1281 |
2.1441 |
2.6842 |
3.2188 |
3.5412 |
| 3.1004 |
| H8 |
2.1281 |
1.0918 |
2.6842 |
2.1441 |
3.5412 |
3.2188 |
3.1004 |
|
Maximum atom distance is 6.0158Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
122.513 |
|
C1 |
C3 |
N5 |
178.637 |
|
C2 |
C1 |
C3 |
122.513 |
|
C2 |
C4 |
N6 |
178.637 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
120.700 |
|
C2 |
C1 |
H7 |
120.700 |
|
C3 |
C1 |
H7 |
116.786 |
|
C4 |
C2 |
H8 |
116.786 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.