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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

MP2=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.1043 0.7319 0.0000   -1.5463 -1.6040 0.0000
C2 1.1155 0.3077 0.0000   -0.8560 -0.7786 0.0000
H3 1.2619 -1.8937 0.0000   -1.9816 1.1189 0.0000
C4 0.6614 -1.0015 0.0000   -1.0426 0.5944 0.0000
H5 -1.4774 -1.6839 0.0000   0.5568 2.1698 0.0000
C6 -0.7409 -0.8989 0.0000   0.2546 1.1367 0.0000
N7 -1.1510 0.3859 0.0000   1.2012 0.1760 0.0000
H8 -0.0478 2.0930 0.0000   0.9885 -1.8454 0.0000
N9 0.0000 1.0869 0.0000   0.4912 -0.9695 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 N7 H8 N9
H1 1.0760 2.7575 2.2554 4.3203 3.2795 3.2737 2.5463 2.1340
C2 1.0760 2.2063 1.3857 3.2695 2.2141 2.2679 2.1308 1.3607
H3 2.7575 2.2063 1.0755 2.7473 2.2363 3.3195 4.1963 3.2367
C4 2.2554 1.3857 1.0755 2.2450 1.4060 2.2824 3.1747 2.1906
H5 4.3203 3.2695 2.7473 2.2450 1.0764 2.0953 4.0384 3.1400
C6 3.2795 2.2141 2.2363 1.4060 1.0764 1.3487 3.0712 2.1195
N7 3.2737 2.2679 3.3195 2.2824 2.0953 1.3487 2.0326 1.3477
H8 2.5463 2.1308 4.1963 3.1747 4.0384 3.0712 2.0326 1.0072
N9 2.1340 1.3607 3.2367 2.1906 3.1400 2.1195 1.3477 1.0072
Maximum atom distance is 4.3203Å 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 104.949 C2 N9 N7 113.723
C4 C2 N9 105.803 C4 C6 N7 111.887
C6 N7 N9 103.638
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 132.354 H1 C2 N9 121.843
C2 C4 H3 126.926 C2 N9 H8 127.652
H3 C4 C6 128.125 C4 C6 H5 128.995
H5 C6 N7 119.118 N7 N9 H8 118.625

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