return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

CCSD=FULL/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1111 0.0000   0.9764 -0.5302 0.0000
C2 -1.0944 0.2851 0.0000   -0.2717 -1.0978 0.0000
C3 1.1265 0.3020 0.0000   0.8030 0.8458 0.0000
N4 -0.7501 -0.9909 0.0000   -1.2288 -0.1863 0.0000
C5 0.6404 -0.9903 0.0000   -0.5646 1.0354 0.0000
H6 -0.0139 2.1204 0.0000   1.8567 -1.0241 0.0000
H7 -2.1123 0.6685 0.0000   -0.4206 -2.1752 0.0000
H8 2.1344 0.7070 0.0000   1.6399 1.5383 0.0000
H9 1.2079 -1.9179 0.0000   -1.1089 1.9767 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3711 1.3869 2.2318 2.1968 1.0094 2.1581 2.1723 3.2609
C2 1.3711 2.2210 1.3217 2.1532 2.1298 1.0876 3.2563 3.1865
C3 1.3869 2.2210 2.2789 1.3807 2.1463 3.2594 1.0862 2.2214
N4 2.2318 1.3217 2.2789 1.3905 3.1972 2.1469 3.3471 2.1663
C5 2.1968 2.1532 1.3807 1.3905 3.1787 3.2138 2.2611 1.0874
H6 1.0094 2.1298 2.1463 3.1972 3.1787 2.5517 2.5715 4.2190
H7 2.1581 1.0876 3.2594 2.1469 3.2138 2.5517 4.2468 4.2086
H8 2.1723 3.2563 1.0862 3.3471 2.2611 2.5715 4.2468 2.7836
H9 3.2609 3.1865 2.2214 2.1663 1.0874 4.2190 4.2086 2.7836
Maximum atom distance is 4.2468Å 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 111.939 N1 C3 C5 105.074
C2 N1 C3 107.273 C2 N4 C5 105.076
C3 C5 N4 110.638
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.319 N1 C3 H8 122.425
C2 N1 H6 126.254 C3 N1 H6 126.472
C3 C5 H9 127.930 N4 C2 H7 125.742
N4 C5 H9 121.432 C5 C3 H8 132.501

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