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Geometry for C3H4N2 (1H-Pyrazole) 1A' CS

1910171554
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) INChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-N

HF/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.1045 0.6999 0.0000   1.9613 1.0355 0.0000
C2 1.1127 0.2959 0.0000   1.0492 0.4744 0.0000
H3 1.2478 -1.9119 0.0000   1.5444 -1.6815 0.0000
C4 0.6601 -1.0180 0.0000   0.8181 -0.8960 0.0000
H5 -1.5068 -1.6847 0.0000   -1.2102 -1.9089 0.0000
C6 -0.7741 -0.9034 0.0000   -0.6155 -1.0181 0.0000
N7 -1.1596 0.3698 0.0000   -1.2045 0.1746 0.0000
H8 -0.0428 2.0865 0.0000   -0.3843 2.0512 0.0000
N9 0.0000 1.0927 0.0000   -0.1792 1.0779 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 N7 H8 N9
H1 1.0709 2.7487 2.2444 4.3275 3.2950 3.2808 2.5561 2.1409
C2 1.0709 2.2120 1.3897 3.2840 2.2357 2.2735 2.1311 1.3686
H3 2.7487 2.2120 1.0698 2.7639 2.2594 3.3169 4.2015 3.2534
C4 2.2444 1.3897 1.0698 2.2671 1.4388 2.2885 3.1831 2.2115
H5 4.3275 3.2840 2.7639 2.2671 1.0711 2.0836 4.0453 3.1598
C6 3.2950 2.2357 2.2594 1.4388 1.0711 1.3303 3.0780 2.1410
N7 3.2808 2.2735 3.3169 2.2885 2.0836 1.3303 2.0480 1.3665
H8 2.5561 2.1311 4.2015 3.1831 4.0453 3.0780 2.0480 0.9947
N9 2.1409 1.3686 3.2534 2.2115 3.1598 2.1410 1.3665 0.9947
Maximum atom distance is 4.3275Å between atoms H1 and H5.
picture of 1H-Pyrazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 C6 104.440 C2 N9 N7 112.455
C4 C2 N9 106.597 C4 C6 N7 111.414
C6 N7 N9 105.095
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 131.170 H1 C2 N9 122.233
C2 C4 H3 127.671 C2 N9 H8 128.071
H3 C4 C6 127.888 C4 C6 H5 128.596
H5 C6 N7 119.990 N7 N9 H8 119.474

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