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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

mPW1PW91/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1947   1.1947 0.0000 0.0000
N2 0.0000 0.9964 0.2800   0.2800 0.9964 0.0000
N3 0.0000 -0.9964 0.2800   0.2800 -0.9964 0.0000
C4 0.0000 0.7250 -0.9411   -0.9411 0.7250 0.0000
C5 0.0000 -0.7250 -0.9411   -0.9411 -0.7250 0.0000
H6 -0.8910 0.0000 1.8288   1.8288 0.0000 -0.8910
H7 0.8910 0.0000 1.8288   1.8288 0.0000 0.8910
H8 0.0000 1.4696 -1.7261   -1.7261 1.4696 0.0000
H9 0.0000 -1.4696 -1.7261   -1.7261 -1.4696 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3526 1.3526 2.2555 2.2555 1.0936 1.0936 3.2697 3.2697
N2 1.3526 1.9927 1.2509 2.1105 2.0459 2.0459 2.0612 3.1789
N3 1.3526 1.9927 2.1105 1.2509 2.0459 2.0459 3.1789 2.0612
C4 2.2555 1.2509 2.1105 1.4500 2.9987 2.9987 1.0820 2.3308
C5 2.2555 2.1105 1.2509 1.4500 2.9987 2.9987 2.3308 1.0820
H6 1.0936 2.0459 2.0459 2.9987 2.9987 1.7820 3.9486 3.9486
H7 1.0936 2.0459 2.0459 2.9987 2.9987 1.7820 3.9486 3.9486
H8 3.2697 2.0612 3.1789 1.0820 2.3308 3.9486 3.9486 2.9392
H9 3.2697 3.1789 2.0612 2.3308 1.0820 3.9486 3.9486 2.9392
Maximum atom distance is 3.9486Å 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 120.024 C1 N3 C5 120.024
N2 C1 N3 94.894 N2 C4 C5 102.529
N3 C5 C4 102.529
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.088 N2 C1 H7 113.088
N2 C4 H8 123.983 N3 C1 H6 113.088
N3 C1 H7 113.088 N3 C5 H9 123.983
C4 C5 H9 133.488 C5 C4 H8 133.488
H6 C1 H7 109.120

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