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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H4N2 (Succinonitrile)
1Ag C2H
1910171554
InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2 INChIKey=IAHFWCOBPZCAEA-UHFFFAOYSA-N
HF/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4259 |
0.6399 |
0.0000 |
|
0.4770 |
0.6028 |
0.0000 |
| C2 |
-0.4259 |
-0.6399 |
0.0000 |
|
-0.4770 |
-0.6028 |
0.0000 |
| C3 |
-0.4259 |
1.8361 |
0.0000 |
|
1.8778 |
0.1624 |
0.0000 |
| C4 |
0.4259 |
-1.8361 |
0.0000 |
|
-1.8778 |
-0.1624 |
0.0000 |
| N5 |
1.0930 |
-2.7465 |
0.0000 |
|
-2.9499 |
0.1906 |
0.0000 |
| N6 |
-1.0930 |
2.7465 |
0.0000 |
|
2.9499 |
-0.1906 |
0.0000 |
| H7 |
1.0633 |
0.6720 |
0.8748 |
|
0.3105 |
1.2189 |
0.8748 |
| H8 |
1.0633 |
0.6720 |
-0.8748 |
|
0.3105 |
1.2189 |
-0.8748 |
| H9 |
-1.0633 |
-0.6720 |
0.8748 |
|
-0.3105 |
-1.2189 |
0.8748 |
| H10 |
-1.0633 |
-0.6720 |
-0.8748 |
|
-0.3105 |
-1.2189 |
-0.8748 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5374 |
1.4684 |
2.4760 |
3.4515 |
2.5971 |
1.0828 |
1.0828 |
2.1689 |
2.1689 |
| C2 |
1.5374 |
| 2.4760 |
1.4684 |
2.5971 |
3.4515 |
2.1689 |
2.1689 |
1.0828 |
1.0828 |
| C3 |
1.4684 |
2.4760 |
| 3.7697 |
4.8278 |
1.1287 |
2.0828 |
2.0828 |
2.7317 |
2.7317 |
| C4 |
2.4760 |
1.4684 |
3.7697 |
|
1.1287 |
4.8278 |
2.7317 |
2.7317 |
2.0828 |
2.0828 |
| N5 |
3.4515 |
2.5971 |
4.8278 |
1.1287 |
| 5.9120 |
3.5288 |
3.5288 |
3.1175 |
3.1175 |
| N6 |
2.5971 |
3.4515 |
1.1287 |
4.8278 |
5.9120 |
| 3.1175 |
3.1175 |
3.5288 |
3.5288 |
| H7 |
1.0828 |
2.1689 |
2.0828 |
2.7317 |
3.5288 |
3.1175 |
| 1.7496 |
2.5157 |
3.0643 |
| H8 |
1.0828 |
2.1689 |
2.0828 |
2.7317 |
3.5288 |
3.1175 |
1.7496 |
| 3.0643 |
2.5157 |
| H9 |
2.1689 |
1.0828 |
2.7317 |
2.0828 |
3.1175 |
3.5288 |
2.5157 |
3.0643 |
| 1.7496 |
| H10 |
2.1689 |
1.0828 |
2.7317 |
2.0828 |
3.1175 |
3.5288 |
3.0643 |
2.5157 |
1.7496 |
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Maximum atom distance is 5.9120Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
110.901 |
|
C1 |
C3 |
N6 |
179.222 |
|
C2 |
C1 |
C3 |
110.901 |
|
C2 |
C4 |
N5 |
179.222 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
110.536 |
|
C1 |
C2 |
H10 |
110.536 |
|
C2 |
C1 |
H7 |
110.536 |
|
C2 |
C1 |
H8 |
110.536 |
|
C3 |
C1 |
H7 |
108.501 |
|
C3 |
C1 |
H8 |
108.501 |
|
C4 |
C2 |
H9 |
108.501 |
|
C4 |
C2 |
H10 |
108.501 |
|
H7 |
C1 |
H8 |
107.772 |
|
H9 |
C2 |
H10 |
107.772 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.