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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

B97D3/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.7443 -0.9897 0.0000   -1.2257 -0.1767 0.0000
H2 -0.0039 2.1187 0.0000   1.8559 -1.0221 0.0000
C3 1.1250 0.3016 0.0000   0.8054 0.8414 0.0000
H4 2.1250 0.7121 0.0000   1.6461 1.5208 0.0000
C5 0.6382 -0.9878 0.0000   -0.5593 1.0345 0.0000
H6 1.2020 -1.9123 0.0000   -1.0988 1.9734 0.0000
H7 -2.1103 0.6651 0.0000   -0.4315 -2.1702 0.0000
C8 -1.0969 0.2832 0.0000   -0.2791 -1.0980 0.0000
N9 0.0000 1.1089 0.0000   0.9723 -0.5332 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 H4 C5 H6 H7 C8 N9
N1 3.1954 2.2720 3.3360 1.3825 2.1539 2.1458 1.3209 2.2267
H2 3.1954 2.1392 2.5516 3.1722 4.2075 2.5593 2.1363 1.0098
C3 2.2720 2.1392 1.0809 1.3783 2.2153 3.2557 2.2220 1.3847
H4 3.3360 2.5516 1.0809 2.2584 2.7819 4.2355 3.2503 2.1617
C5 1.3825 3.1722 1.3783 2.2584 1.0828 3.2073 2.1508 2.1917
H6 2.1539 4.2075 2.2153 2.7819 1.0828 4.1970 3.1789 3.2516
H7 2.1458 2.5593 3.2557 4.2355 3.2073 4.1970 1.0830 2.1565
C8 1.3209 2.1363 2.2220 3.2503 2.1508 3.1789 1.0830 1.3729
N9 2.2267 1.0098 1.3847 2.1617 2.1917 3.2516 2.1565 1.3729
Maximum atom distance is 4.2355Å between atoms H4 and H7.
picture of 1H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N4 69.943 N1 C3 C5 34.679
C2 N1 C3 41.964 C2 N4 C5 82.281
C3 C5 N4 20.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 41.994 N1 C3 H8 34.163
C2 N1 H6 101.963 C3 N1 H6 59.998
C3 C5 H9 37.612 N4 C2 H7 111.937
N4 C5 H9 58.102 C5 C3 H8 68.842

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