return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 6.0740Å between atoms N5 and N6.
picture of Succinonitrile
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.