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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

B2PLYP=FULL/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1053 0.0000   0.9743 -0.5220 0.0000
C2 -1.0898 0.2820 0.0000   -0.2661 -1.0938 0.0000
C3 1.1198 0.3010 0.0000   0.7941 0.8449 0.0000
N4 -0.7429 -0.9883 0.0000   -1.2220 -0.1881 0.0000
C5 0.6355 -0.9826 0.0000   -0.5660 1.0242 0.0000
H6 -0.0101 2.1115 0.0000   1.8564 -1.0060 0.0000
H7 -2.0988 0.6625 0.0000   -0.4072 -2.1629 0.0000
H8 2.1169 0.7056 0.0000   1.6216 1.5327 0.0000
H9 1.1994 -1.9012 0.0000   -1.1095 1.9551 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3658 1.3787 2.2215 2.1825 1.0062 2.1450 2.1543 3.2370
C2 1.3658 2.2097 1.3168 2.1391 2.1243 1.0783 3.2345 3.1634
C3 1.3787 2.2097 2.2653 1.3720 2.1341 3.2388 1.0760 2.2037
N4 2.2215 1.3168 2.2653 1.3784 3.1852 2.1362 3.3238 2.1462
C5 2.1825 2.1391 1.3720 1.3784 3.1607 3.1910 2.2460 1.0779
H6 1.0062 2.1243 2.1341 3.1852 3.1607 2.5421 2.5496 4.1910
H7 2.1450 1.0783 3.2388 2.1362 3.1910 2.5421 4.2159 4.1774
H8 2.1543 3.2345 1.0760 3.3238 2.2460 2.5496 4.2159 2.7636
H9 3.2370 3.1634 2.2037 2.1462 1.0779 4.1910 4.1774 2.7636
Maximum atom distance is 4.2159Å 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 111.795 N1 C3 C5 105.018
C2 N1 C3 107.242 C2 N4 C5 105.040
C3 C5 N4 110.905
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.270 N1 C3 H8 122.226
C2 N1 H6 126.496 C3 N1 H6 126.262
C3 C5 H9 127.786 N4 C2 H7 125.935
N4 C5 H9 121.309 C5 C3 H8 132.755

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