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Geometry for C3H4N2 (2H-Imidazole) 1A1 C2V

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

LSDA/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1883   1.1883 0.0000 0.0000
N2 0.0000 0.9955 0.2834   0.2834 0.9955 0.0000
N3 0.0000 -0.9955 0.2834   0.2834 -0.9955 0.0000
C4 0.0000 0.7223 -0.9424   -0.9424 0.7223 0.0000
C5 0.0000 -0.7223 -0.9424   -0.9424 -0.7223 0.0000
H6 -0.8939 0.0000 1.8412   1.8412 0.0000 -0.8939
H7 0.8939 0.0000 1.8412   1.8412 0.0000 0.8939
H8 0.0000 1.4751 -1.7350   -1.7350 1.4751 0.0000
H9 0.0000 -1.4751 -1.7350   -1.7350 -1.4751 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3453 1.3453 2.2498 2.2498 1.1070 1.1070 3.2744 3.2744
N2 1.3453 1.9909 1.2559 2.1103 2.0535 2.0535 2.0746 3.1902
N3 1.3453 1.9909 2.1103 1.2559 2.0535 2.0535 3.1902 2.0746
C4 2.2498 1.2559 2.1103 1.4446 3.0116 3.0116 1.0931 2.3359
C5 2.2498 2.1103 1.2559 1.4446 3.0116 3.0116 2.3359 1.0931
H6 1.1070 2.0535 2.0535 3.0116 3.0116 1.7878 3.9704 3.9704
H7 1.1070 2.0535 2.0535 3.0116 3.0116 1.7878 3.9704 3.9704
H8 3.2744 2.0746 3.1902 1.0931 2.3359 3.9704 3.9704 2.9501
H9 3.2744 3.1902 2.0746 2.3359 1.0931 3.9704 3.9704 2.9501
Maximum atom distance is 3.9704Å 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 119.709 C1 N3 C5 119.709
N2 C1 N3 95.454 N2 C4 C5 102.564
N3 C5 C4 102.564
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.375 N2 C1 H7 113.375
N2 C4 H8 123.911 N3 C1 H6 113.375
N3 C1 H7 113.375 N3 C5 H9 123.911
C4 C5 H9 133.525 C5 C4 H8 133.525
H6 C1 H7 107.711

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