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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

MP4=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.2150 0.3662 0.0000   1.1354 -0.5666 0.0000
C2 0.0000 1.1492 0.0000   -0.1946 -1.1326 0.0000
N3 1.1336 0.5054 0.0000   -1.2029 -0.3061 0.0000
C4 0.7382 -0.9133 0.0000   -0.5729 1.0251 0.0000
C5 -0.7727 -0.8652 0.0000   0.9081 0.7219 0.0000
H6 -0.0688 2.2404 0.0000   -0.3116 -2.2197 0.0000
H7 1.1486 -1.4209 0.8928   -0.8914 1.5948 0.8928
H8 1.1486 -1.4209 -0.8928   -0.8914 1.5948 -0.8928
H9 -1.4518 -1.7246 0.0000   1.7229 1.4539 0.0000
Atom - Atom Distances (Å)
  N1 C2 N3 C4 C5 H6 H7 H8 H9
N1 1.4454 2.3527 2.3349 1.3084 2.1969 3.0947 3.0947 2.1042
C2 1.4454 1.3037 2.1906 2.1576 1.0933 2.9533 2.9533 3.2198
N3 2.3527 1.3037 1.4728 2.3480 2.1109 2.1232 2.1232 3.4143
C4 2.3349 2.1906 1.4728 1.5117 3.2552 1.1060 1.1060 2.3355
C5 1.3084 2.1576 2.3480 1.5117 3.1844 2.1903 2.1903 1.0953
H6 2.1969 1.0933 2.1109 3.2552 3.1844 3.9603 3.9603 4.1993
H7 3.0947 2.9533 2.1232 1.1060 2.1903 3.9603 1.7855 2.7661
H8 3.0947 2.9533 2.1232 1.1060 2.1903 3.9603 1.7855 2.7661
H9 2.1042 3.2198 3.4143 2.3355 1.0953 4.1993 2.7661 2.7661
Maximum atom distance is 4.1993Å 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 117.605 N1 C5 C4 111.576
C2 N1 C5 103.047 C2 N3 C4 104.016
N3 C4 C5 103.755
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 119.196 N1 C5 H9 121.930
N3 C2 H6 123.198 N3 C4 H7 110.027
N3 C4 H8 110.027 C4 C5 H9 126.494
C5 C4 H7 112.675 C5 C4 H8 112.675
H7 C4 H8 107.653

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