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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
MP2/CEP-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7773 |
0.0000 |
|
0.4762 |
-0.6144 |
0.0000 |
| C2 |
0.0000 |
-0.7773 |
0.0000 |
|
-0.4762 |
0.6144 |
0.0000 |
| C3 |
-1.3984 |
1.2890 |
0.0000 |
|
1.8949 |
-0.1620 |
0.0000 |
| C4 |
1.3984 |
-1.2890 |
0.0000 |
|
-1.8949 |
0.1620 |
0.0000 |
| N5 |
2.5375 |
-1.6688 |
0.0000 |
|
-3.0279 |
-0.2356 |
0.0000 |
| N6 |
-2.5375 |
1.6688 |
0.0000 |
|
3.0279 |
0.2356 |
0.0000 |
| H7 |
0.5180 |
1.1616 |
0.8935 |
|
0.3023 |
-1.2354 |
0.8935 |
| H8 |
0.5180 |
1.1616 |
-0.8935 |
|
0.3023 |
-1.2354 |
-0.8935 |
| H9 |
-0.5180 |
-1.1616 |
0.8935 |
|
-0.3023 |
1.2354 |
0.8935 |
| H10 |
-0.5180 |
-1.1616 |
-0.8935 |
|
-0.3023 |
1.2354 |
-0.8935 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5546 |
1.4891 |
2.4950 |
3.5245 |
2.6895 |
1.1020 |
1.1020 |
2.1968 |
2.1968 |
| C2 |
1.5546 |
| 2.4950 |
1.4891 |
2.6895 |
3.5245 |
2.1968 |
2.1968 |
1.1020 |
1.1020 |
| C3 |
1.4891 |
2.4950 |
| 3.8037 |
4.9233 |
1.2007 |
2.1183 |
2.1183 |
2.7529 |
2.7529 |
| C4 |
2.4950 |
1.4891 |
3.8037 |
|
1.2007 |
4.9233 |
2.7529 |
2.7529 |
2.1183 |
2.1183 |
| N5 |
3.5245 |
2.6895 |
4.9233 |
1.2007 |
| 6.0740 |
3.5899 |
3.5899 |
3.2235 |
3.2235 |
| N6 |
2.6895 |
3.5245 |
1.2007 |
4.9233 |
6.0740 |
| 3.2235 |
3.2235 |
3.5899 |
3.5899 |
| H7 |
1.1020 |
2.1968 |
2.1183 |
2.7529 |
3.5899 |
3.2235 |
| 1.7870 |
2.5436 |
3.1086 |
| H8 |
1.1020 |
2.1968 |
2.1183 |
2.7529 |
3.5899 |
3.2235 |
1.7870 |
| 3.1086 |
2.5436 |
| H9 |
2.1968 |
1.1020 |
2.7529 |
2.1183 |
3.2235 |
3.5899 |
2.5436 |
3.1086 |
| 1.7870 |
| H10 |
2.1968 |
1.1020 |
2.7529 |
2.1183 |
3.2235 |
3.5899 |
3.1086 |
2.5436 |
1.7870 |
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Maximum atom distance is 6.0740Å
between atoms N5 and N6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
110.098 |
|
C1 |
C3 |
N6 |
178.341 |
|
C2 |
C1 |
C3 |
110.098 |
|
C2 |
C4 |
N5 |
178.341 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
110.408 |
|
C1 |
C2 |
H10 |
110.408 |
|
C2 |
C1 |
H7 |
110.408 |
|
C2 |
C1 |
H8 |
110.408 |
|
C3 |
C1 |
H7 |
108.759 |
|
C3 |
C1 |
H8 |
108.759 |
|
C4 |
C2 |
H9 |
108.759 |
|
C4 |
C2 |
H10 |
108.759 |
|
H7 |
C1 |
H8 |
108.358 |
|
H9 |
C2 |
H10 |
108.358 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.