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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
B2PLYP=FULL/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3339 |
0.5807 |
0.0000 |
|
0.6447 |
-0.1818 |
0.0000 |
| C2 |
0.3339 |
-0.5807 |
0.0000 |
|
-0.6447 |
0.1818 |
0.0000 |
| C3 |
0.3339 |
1.8344 |
0.0000 |
|
1.6971 |
0.7722 |
0.0000 |
| C4 |
-0.3339 |
-1.8344 |
0.0000 |
|
-1.6971 |
-0.7722 |
0.0000 |
| N5 |
0.8588 |
2.8682 |
0.0000 |
|
2.5713 |
1.5338 |
0.0000 |
| N6 |
-0.8588 |
-2.8682 |
0.0000 |
|
-2.5713 |
-1.5338 |
0.0000 |
| H7 |
-1.4130 |
0.6006 |
0.0000 |
|
0.9277 |
-1.2234 |
0.0000 |
| H8 |
1.4130 |
-0.6006 |
0.0000 |
|
-0.9277 |
1.2234 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
| C1 |
|
1.3397 |
1.4205 |
2.4150 |
2.5798 |
3.4886 |
1.0793 |
2.1088 |
| C2 |
1.3397 |
| 2.4150 |
1.4205 |
3.4886 |
2.5798 |
2.1088 |
1.0793 |
| C3 |
1.4205 |
2.4150 |
| 3.7290 |
1.1594 |
4.8515 |
2.1387 |
2.6633 |
| C4 |
2.4150 |
1.4205 |
3.7290 |
| 4.8515 |
1.1594 |
2.6633 |
2.1387 |
| N5 |
2.5798 |
3.4886 |
1.1594 |
4.8515 |
| 5.9880 |
3.2099 |
3.5128 |
| N6 |
3.4886 |
2.5798 |
4.8515 |
1.1594 |
5.9880 |
| 3.5128 |
3.2099 |
| H7 |
1.0793 |
2.1088 |
2.1387 |
2.6633 |
3.2099 |
3.5128 |
| 3.0707 |
| H8 |
2.1088 |
1.0793 |
2.6633 |
2.1387 |
3.5128 |
3.2099 |
3.0707 |
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Maximum atom distance is 5.9880Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
122.058 |
|
C1 |
C3 |
N5 |
178.874 |
|
C2 |
C1 |
C3 |
122.058 |
|
C2 |
C4 |
N6 |
178.874 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
120.955 |
|
C2 |
C1 |
H7 |
120.955 |
|
C3 |
C1 |
H7 |
116.987 |
|
C4 |
C2 |
H8 |
116.987 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.