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Geometry for C3H4N2 (2H-Imidazole) 1A1 C2V

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

B2PLYP=FULLultrafine/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2034   1.2034 0.0000 0.0000
N2 0.0000 0.9969 0.2821   0.2821 0.9969 0.0000
N3 0.0000 -0.9969 0.2821   0.2821 -0.9969 0.0000
C4 0.0000 0.7264 -0.9479   -0.9479 0.7264 0.0000
C5 0.0000 -0.7264 -0.9479   -0.9479 -0.7264 0.0000
H6 -0.8925 0.0000 1.8336   1.8336 0.0000 -0.8925
H7 0.8925 0.0000 1.8336   1.8336 0.0000 0.8925
H8 0.0000 1.4713 -1.7313   -1.7313 1.4713 0.0000
H9 0.0000 -1.4713 -1.7313   -1.7313 -1.4713 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3574 1.3574 2.2707 2.2707 1.0926 1.0926 3.2829 3.2829
N2 1.3574 1.9938 1.2595 2.1173 2.0488 2.0488 2.0686 3.1852
N3 1.3574 1.9938 2.1173 1.2595 2.0488 2.0488 3.1852 2.0686
C4 2.2707 1.2595 2.1173 1.4528 3.0102 3.0102 1.0810 2.3331
C5 2.2707 2.1173 1.2595 1.4528 3.0102 3.0102 2.3331 1.0810
H6 1.0926 2.0488 2.0488 3.0102 3.0102 1.7851 3.9585 3.9585
H7 1.0926 2.0488 2.0488 3.0102 3.0102 1.7851 3.9585 3.9585
H8 3.2829 2.0686 3.1852 1.0810 2.3331 3.9585 3.9585 2.9425
H9 3.2829 3.1852 2.0686 2.3331 1.0810 3.9585 3.9585 2.9425
Maximum atom distance is 3.9585Å between atoms H6 and H8.
picture of 2H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C4 120.341 C1 N3 C5 120.341
N2 C1 N3 94.514 N2 C4 C5 102.402
N3 C5 C4 102.402
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.046 N2 C1 H7 113.046
N2 C4 H8 124.041 N3 C1 H6 113.046
N3 C1 H7 113.046 N3 C5 H9 124.041
C4 C5 H9 133.557 C5 C4 H8 133.557
H6 C1 H7 109.552

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