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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
B3LYP/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7738 |
0.0000 |
|
0.4838 |
-0.6039 |
0.0000 |
| C2 |
0.0000 |
-0.7738 |
0.0000 |
|
-0.4838 |
0.6039 |
0.0000 |
| C3 |
-1.3640 |
1.3109 |
0.0000 |
|
1.8842 |
-0.1701 |
0.0000 |
| C4 |
1.3640 |
-1.3109 |
0.0000 |
|
-1.8842 |
0.1701 |
0.0000 |
| N5 |
2.4509 |
-1.7198 |
0.0000 |
|
-2.9880 |
-0.1904 |
0.0000 |
| N6 |
-2.4509 |
1.7198 |
0.0000 |
|
2.9880 |
0.1904 |
0.0000 |
| H7 |
0.5319 |
1.1543 |
0.8865 |
|
0.3067 |
-1.2334 |
0.8865 |
| H8 |
0.5319 |
1.1543 |
-0.8865 |
|
0.3067 |
-1.2334 |
-0.8865 |
| H9 |
-0.5319 |
-1.1543 |
0.8865 |
|
-0.3067 |
1.2334 |
0.8865 |
| H10 |
-0.5319 |
-1.1543 |
-0.8865 |
|
-0.3067 |
1.2334 |
-0.8865 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5476 |
1.4660 |
2.4913 |
3.4964 |
2.6271 |
1.1016 |
1.1016 |
2.1878 |
2.1878 |
| C2 |
1.5476 |
| 2.4913 |
1.4660 |
2.6271 |
3.4964 |
2.1878 |
2.1878 |
1.1016 |
1.1016 |
| C3 |
1.4660 |
2.4913 |
| 3.7837 |
4.8723 |
1.1612 |
2.0988 |
2.0988 |
2.7488 |
2.7488 |
| C4 |
2.4913 |
1.4660 |
3.7837 |
|
1.1612 |
4.8723 |
2.7488 |
2.7488 |
2.0988 |
2.0988 |
| N5 |
3.4964 |
2.6271 |
4.8723 |
1.1612 |
| 5.9882 |
3.5678 |
3.5678 |
3.1627 |
3.1627 |
| N6 |
2.6271 |
3.4964 |
1.1612 |
4.8723 |
5.9882 |
| 3.1627 |
3.1627 |
3.5678 |
3.5678 |
| H7 |
1.1016 |
2.1878 |
2.0988 |
2.7488 |
3.5678 |
3.1627 |
| 1.7731 |
2.5419 |
3.0992 |
| H8 |
1.1016 |
2.1878 |
2.0988 |
2.7488 |
3.5678 |
3.1627 |
1.7731 |
| 3.0992 |
2.5419 |
| H9 |
2.1878 |
1.1016 |
2.7488 |
2.0988 |
3.1627 |
3.5678 |
2.5419 |
3.0992 |
| 1.7731 |
| H10 |
2.1878 |
1.1016 |
2.7488 |
2.0988 |
3.1627 |
3.5678 |
3.0992 |
2.5419 |
1.7731 |
|
Maximum atom distance is 5.9882Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
111.493 |
|
C1 |
C3 |
N6 |
179.122 |
|
C2 |
C1 |
C3 |
111.493 |
|
C2 |
C4 |
N5 |
179.122 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
110.208 |
|
C1 |
C2 |
H10 |
110.208 |
|
C2 |
C1 |
H7 |
110.208 |
|
C2 |
C1 |
H8 |
110.208 |
|
C3 |
C1 |
H7 |
108.823 |
|
C3 |
C1 |
H8 |
108.823 |
|
C4 |
C2 |
H9 |
108.823 |
|
C4 |
C2 |
H10 |
108.823 |
|
H7 |
C1 |
H8 |
107.171 |
|
H9 |
C2 |
H10 |
107.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.