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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
mPW1PW91/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3350 |
0.5832 |
0.0000 |
|
0.6470 |
-0.1838 |
0.0000 |
| C2 |
0.3350 |
-0.5832 |
0.0000 |
|
-0.6470 |
0.1838 |
0.0000 |
| C3 |
0.3350 |
1.8396 |
0.0000 |
|
1.7037 |
0.7704 |
0.0000 |
| C4 |
-0.3350 |
-1.8396 |
0.0000 |
|
-1.7037 |
-0.7704 |
0.0000 |
| N5 |
0.8622 |
2.8749 |
0.0000 |
|
2.5806 |
1.5326 |
0.0000 |
| N6 |
-0.8622 |
-2.8749 |
0.0000 |
|
-2.5806 |
-1.5326 |
0.0000 |
| H7 |
-1.4261 |
0.6068 |
0.0000 |
|
0.9340 |
-1.2368 |
0.0000 |
| H8 |
1.4261 |
-0.6068 |
0.0000 |
|
-0.9340 |
1.2368 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
|
1.3452 |
1.4239 |
2.4228 |
2.5856 |
3.4980 |
1.0913 |
2.1255 |
| C2 |
1.3452 |
| 2.4228 |
1.4239 |
3.4980 |
2.5856 |
2.1255 |
1.0913 |
| C3 |
1.4239 |
2.4228 |
| 3.7397 |
1.1618 |
4.8641 |
2.1497 |
2.6786 |
| C4 |
2.4228 |
1.4239 |
3.7397 |
| 4.8641 |
1.1618 |
2.6786 |
2.1497 |
| N5 |
2.5856 |
3.4980 |
1.1618 |
4.8641 |
| 6.0028 |
3.2219 |
3.5270 |
| N6 |
3.4980 |
2.5856 |
4.8641 |
1.1618 |
6.0028 |
| 3.5270 |
3.2219 |
| H7 |
1.0913 |
2.1255 |
2.1497 |
2.6786 |
3.2219 |
3.5270 |
| 3.0996 |
| H8 |
2.1255 |
1.0913 |
2.6786 |
2.1497 |
3.5270 |
3.2219 |
3.0996 |
|
Maximum atom distance is 6.0028Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
122.053 |
|
C1 |
C3 |
N5 |
178.912 |
|
C2 |
C1 |
C3 |
122.053 |
|
C2 |
C4 |
N6 |
178.912 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
121.112 |
|
C2 |
C1 |
H7 |
121.112 |
|
C3 |
C1 |
H7 |
116.835 |
|
C4 |
C2 |
H8 |
116.835 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.