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/6-311+G(3df,2p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2079   1.2079 0.0000 0.0000
N2 0.0000 0.9972 0.2828   0.2828 0.9972 0.0000
N3 0.0000 -0.9972 0.2828   0.2828 -0.9972 0.0000
C4 0.0000 0.7302 -0.9525   -0.9525 0.7302 0.0000
C5 0.0000 -0.7302 -0.9525   -0.9525 -0.7302 0.0000
H6 -0.8938 0.0000 1.8497   1.8497 0.0000 -0.8938
H7 0.8938 0.0000 1.8497   1.8497 0.0000 0.8938
H8 0.0000 1.4815 -1.7380   -1.7380 1.4815 0.0000
H9 0.0000 -1.4815 -1.7380   -1.7380 -1.4815 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3603 1.3603 2.2804 2.2804 1.1004 1.1004 3.2975 3.2975
N2 1.3603 1.9944 1.2637 2.1236 2.0612 2.0612 2.0780 3.1980
N3 1.3603 1.9944 2.1236 1.2637 2.0612 2.0612 3.1980 2.0780
C4 2.2804 1.2637 2.1236 1.4604 3.0306 3.0306 1.0870 2.3470
C5 2.2804 2.1236 1.2637 1.4604 3.0306 3.0306 2.3470 1.0870
H6 1.1004 2.0612 2.0612 3.0306 3.0306 1.7877 3.9832 3.9832
H7 1.1004 2.0612 2.0612 3.0306 3.0306 1.7877 3.9832 3.9832
H8 3.2975 2.0780 3.1980 1.0870 2.3470 3.9832 3.9832 2.9629
H9 3.2975 3.1980 2.0780 2.3470 1.0870 3.9832 3.9832 2.9629
Maximum atom distance is 3.9832Å 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 120.657 C1 N3 C5 120.657
N2 C1 N3 94.292 N2 C4 C5 102.197
N3 C5 C4 102.197
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.371 N2 C1 H7 113.371
N2 C4 H8 124.082 N3 C1 H6 113.371
N3 C1 H7 113.371 N3 C5 H9 124.082
C4 C5 H9 133.722 C5 C4 H8 133.722
H6 C1 H7 108.643

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