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 C3H4N2 (2H-Imidazole) 1A1 C2V

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 INChIKey=ACVSHQGHCWUJFU-UHFFFAOYSA-N

BLYP/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2145   1.2145 0.0000 0.0000
N2 0.0000 0.9975 0.2852   0.2852 0.9975 0.0000
N3 0.0000 -0.9975 0.2852   0.2852 -0.9975 0.0000
C4 0.0000 0.7335 -0.9587   -0.9587 0.7335 0.0000
C5 0.0000 -0.7335 -0.9587   -0.9587 -0.7335 0.0000
H6 -0.9018 0.0000 1.8584   1.8584 0.0000 -0.9018
H7 0.9018 0.0000 1.8584   1.8584 0.0000 0.9018
H8 0.0000 1.4952 -1.7463   -1.7463 1.4952 0.0000
H9 0.0000 -1.4952 -1.7463   -1.7463 -1.4952 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3633 1.3633 2.2936 2.2936 1.1080 1.1080 3.3170 3.3170
N2 1.3633 1.9950 1.2715 2.1316 2.0696 2.0696 2.0916 3.2157
N3 1.3633 1.9950 2.1316 1.2715 2.0696 2.0696 3.2157 2.0916
C4 2.2936 1.2715 2.1316 1.4670 3.0474 3.0474 1.0957 2.3638
C5 2.2936 2.1316 1.2715 1.4670 3.0474 3.0474 2.3638 1.0957
H6 1.1080 2.0696 2.0696 3.0474 3.0474 1.8035 4.0053 4.0053
H7 1.1080 2.0696 2.0696 3.0474 3.0474 1.8035 4.0053 4.0053
H8 3.3170 2.0916 3.2157 1.0957 2.3638 4.0053 4.0053 2.9903
H9 3.3170 3.2157 2.0916 2.3638 1.0957 4.0053 4.0053 2.9903
Maximum atom distance is 4.0053Å between atoms H6 and H8.
picture of 2H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C4 120.991 C1 N3 C5 120.991
N2 C1 N3 94.053 N2 C4 C5 101.983
N3 C5 C4 101.983
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.335 N2 C1 H7 113.335
N2 C4 H8 123.980 N3 C1 H6 113.335
N3 C1 H7 113.335 N3 C5 H9 123.980
C4 C5 H9 134.037 C5 C4 H8 134.037
H6 C1 H7 108.946

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.