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 (1H-Imidazole) 1A' CS

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N

mPW1PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1009 0.0000   0.9743 -0.5126 0.0000
C2 -1.0848 0.2807 0.0000   -0.2567 -1.0907 0.0000
C3 1.1158 0.3004 0.0000   0.7854 0.8476 0.0000
N4 -0.7398 -0.9834 0.0000   -1.2148 -0.1968 0.0000
C5 0.6317 -0.9801 0.0000   -0.5733 1.0154 0.0000
H6 -0.0101 2.1076 0.0000   1.8605 -0.9903 0.0000
H7 -2.0965 0.6609 0.0000   -0.3913 -2.1631 0.0000
H8 2.1148 0.7064 0.0000   1.6098 1.5427 0.0000
H9 1.1945 -1.9024 0.0000   -1.1275 1.9429 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3600 1.3733 2.2117 2.1748 1.0068 2.1422 2.1513 3.2321
C2 1.3600 2.2007 1.3104 2.1298 2.1196 1.0808 3.2278 3.1561
C3 1.3733 2.2007 2.2565 1.3690 2.1293 3.2325 1.0783 2.2042
N4 2.2117 1.3104 2.2565 1.3715 3.1760 2.1317 3.3173 2.1415
C5 2.1748 2.1298 1.3690 1.3715 3.1538 3.1837 2.2459 1.0804
H6 1.0068 2.1196 2.1293 3.1760 3.1538 2.5389 2.5453 4.1871
H7 2.1422 1.0808 3.2325 2.1317 3.1837 2.5389 4.2115 4.1714
H8 2.1513 3.2278 1.0783 3.3173 2.2459 2.5453 4.2115 2.7664
H9 3.2321 3.1561 2.2042 2.1415 1.0804 4.1871 4.1714 2.7664
Maximum atom distance is 4.2115Å between atoms H7 and H8.
picture of 1H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N4 111.828 N1 C3 C5 104.946
C2 N1 C3 107.252 C2 N4 C5 105.126
C3 C5 N4 110.849
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.312 N1 C3 H8 122.224
C2 N1 H6 126.515 C3 N1 H6 126.233
C3 C5 H9 127.897 N4 C2 H7 125.860
N4 C5 H9 121.254 C5 C3 H8 132.830

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