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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

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1157 0.0000   0.9470 -0.5900 0.0000
C2 -1.1086 0.2872 0.0000   -0.3425 -1.0928 0.0000
C3 1.1293 0.2971 0.0000   0.8494 0.8014 0.0000
N4 -0.7512 -0.9920 0.0000   -1.2392 -0.1130 0.0000
C5 0.6513 -0.9912 0.0000   -0.4968 1.0770 0.0000
H6 0.0015 2.1280 0.0000   1.8069 -1.1241 0.0000
H7 -2.1161 0.6643 0.0000   -0.5552 -2.1473 0.0000
H8 2.1291 0.6919 0.0000   1.7132 1.4412 0.0000
H9 1.2114 -1.9092 0.0000   -0.9798 2.0378 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3840 1.3948 2.2376 2.2053 1.0123 2.1638 2.1709 3.2585
C2 1.3840 2.2379 1.3282 2.1752 2.1496 1.0758 3.2629 3.1947
C3 1.3948 2.2379 2.2800 1.3742 2.1504 3.2662 1.0749 2.2078
N4 2.2376 1.3282 2.2800 1.4026 3.2096 2.1462 3.3365 2.1664
C5 2.2053 2.1752 1.3742 1.4026 3.1862 3.2248 2.2398 1.0753
H6 1.0123 2.1496 2.1504 3.2096 3.1862 2.5743 2.5670 4.2146
H7 2.1638 1.0758 3.2662 2.1462 3.2248 2.5743 4.2454 4.2066
H8 2.1709 3.2629 1.0749 3.3365 2.2398 2.5670 4.2454 2.7583
H9 3.2585 3.1947 2.2078 2.1664 1.0753 4.2146 4.2066 2.7583
Maximum atom distance is 4.2454Å 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 111.168 N1 C3 C5 105.581
C2 N1 C3 107.289 C2 N4 C5 105.574
C3 C5 N4 110.389
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.708 N1 C3 H8 122.515
C2 N1 H6 126.858 C3 N1 H6 125.853
C3 C5 H9 128.255 N4 C2 H7 126.124
N4 C5 H9 121.357 C5 C3 H8 131.905

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