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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
MP2/CEP-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3523 |
0.6022 |
0.0000 |
|
0.6704 |
-0.1931 |
0.0000 |
| C2 |
0.3523 |
-0.6022 |
0.0000 |
|
-0.6704 |
0.1931 |
0.0000 |
| C3 |
0.3523 |
1.8967 |
0.0000 |
|
1.7514 |
0.8088 |
0.0000 |
| C4 |
-0.3523 |
-1.8967 |
0.0000 |
|
-1.7514 |
-0.8088 |
0.0000 |
| N5 |
0.9260 |
2.9856 |
0.0000 |
|
2.6655 |
1.6330 |
0.0000 |
| N6 |
-0.9260 |
-2.9856 |
0.0000 |
|
-2.6655 |
-1.6330 |
0.0000 |
| H7 |
-1.4515 |
0.6188 |
0.0000 |
|
0.9574 |
-1.2543 |
0.0000 |
| H8 |
1.4515 |
-0.6188 |
0.0000 |
|
-0.9574 |
1.2543 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
|
1.3953 |
1.4739 |
2.4988 |
2.7046 |
3.6334 |
1.0993 |
2.1782 |
| C2 |
1.3953 |
| 2.4988 |
1.4739 |
3.6334 |
2.7046 |
2.1782 |
1.0993 |
| C3 |
1.4739 |
2.4988 |
| 3.8583 |
1.2308 |
5.0469 |
2.2106 |
2.7452 |
| C4 |
2.4988 |
1.4739 |
3.8583 |
| 5.0469 |
1.2308 |
2.7452 |
2.2106 |
| N5 |
2.7046 |
3.6334 |
1.2308 |
5.0469 |
| 6.2519 |
3.3548 |
3.6426 |
| N6 |
3.6334 |
2.7046 |
5.0469 |
1.2308 |
6.2519 |
| 3.6426 |
3.3548 |
| H7 |
1.0993 |
2.1782 |
2.2106 |
2.7452 |
3.3548 |
3.6426 |
| 3.1558 |
| H8 |
2.1782 |
1.0993 |
2.7452 |
2.2106 |
3.6426 |
3.3548 |
3.1558 |
|
Maximum atom distance is 6.2519Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
121.107 |
|
C1 |
C3 |
N5 |
179.220 |
|
C2 |
C1 |
C3 |
121.107 |
|
C2 |
C4 |
N6 |
179.220 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
121.200 |
|
C2 |
C1 |
H7 |
121.200 |
|
C3 |
C1 |
H7 |
117.693 |
|
C4 |
C2 |
H8 |
117.693 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.