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Geometry for C3H4N2 (4H-Imidazole) 1A' CS

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 INChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N

LSDA/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1846 0.3669 0.0000   1.1062 -0.5605 0.0000
C2 0.0000 1.1271 0.0000   -0.1892 -1.1111 0.0000
N3 1.1132 0.4885 0.0000   -1.1794 -0.2947 0.0000
C4 0.7174 -0.8894 0.0000   -0.5579 0.9972 0.0000
C5 -0.7614 -0.8490 0.0000   0.8931 0.7091 0.0000
H6 -0.0614 2.2191 0.0000   -0.3120 -2.1979 0.0000
H7 1.1350 -1.4174 0.8791   -0.8809 1.5878 0.8791
H8 1.1350 -1.4174 -0.8791   -0.8809 1.5878 -0.8791
H9 -1.4448 -1.7044 0.0000   1.7104 1.4377 0.0000
Atom - Atom Distances (Å)
  N1 C2 N3 C4 C5 H6 H7 H8 H9
N1 1.4076 2.3010 2.2794 1.2874 2.1662 3.0556 3.0556 2.0876
C2 1.4076 1.2834 2.1404 2.1178 1.0937 2.9216 2.9216 3.1789
N3 2.3010 1.2834 1.4337 2.3028 2.0916 2.0990 2.0990 3.3693
C4 2.2794 2.1404 1.4337 1.4793 3.2046 1.1072 1.1072 2.3106
C5 1.2874 2.1178 2.3028 1.4793 3.1470 2.1661 2.1661 1.0949
H6 2.1662 1.0937 2.0916 3.2046 3.1470 3.9279 3.9279 4.1603
H7 3.0556 2.9216 2.0990 1.1072 2.1661 3.9279 1.7582 2.7405
H8 3.0556 2.9216 2.0990 1.1072 2.1661 3.9279 1.7582 2.7405
H9 2.0876 3.1789 3.3693 2.3106 1.0949 4.1603 2.7405 2.7405
Maximum atom distance is 4.1603Å between atoms H6 and H9.
picture of 4H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N3 117.464 N1 C5 C4 110.756
C2 N1 C5 103.504 C2 N3 C4 103.816
N3 C4 C5 104.460
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 119.475 N1 C5 H9 122.191
N3 C2 H6 123.061 N3 C4 H7 110.741
N3 C4 H8 110.741 C4 C5 H9 127.053
C5 C4 H7 112.959 C5 C4 H8 112.959
H7 C4 H8 105.117

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