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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

B3PW91/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.0974 0.7256 0.0000   -1.5583 -1.5803 0.0000
C2 1.1057 0.3045 0.0000   -0.8561 -0.7632 0.0000
H3 1.2594 -1.8899 0.0000   -1.9668 1.1356 0.0000
C4 0.6597 -0.9959 0.0000   -1.0329 0.6002 0.0000
H5 -1.4791 -1.6741 0.0000   0.5835 2.1563 0.0000
C6 -0.7428 -0.8858 0.0000   0.2731 1.1233 0.0000
N7 -1.1384 0.3797 0.0000   1.1888 0.1644 0.0000
H8 -0.0443 2.0832 0.0000   0.9634 -1.8476 0.0000
N9 0.0000 1.0800 0.0000   0.4789 -0.9681 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 N7 H8 N9
H1 1.0774 2.7465 2.2429 4.3069 3.2654 3.2543 2.5358 2.1271
C2 1.0774 2.1998 1.3748 3.2551 2.1986 2.2454 2.1181 1.3506
H3 2.7465 2.1998 1.0765 2.7470 2.2399 3.3017 4.1816 3.2260
C4 2.2429 1.3748 1.0765 2.2437 1.4068 2.2640 3.1586 2.1783
H5 4.3069 3.2551 2.7470 2.2437 1.0787 2.0819 4.0219 3.1262
C6 3.2654 2.1986 2.2399 1.4068 1.0787 1.3259 3.0501 2.1015
N7 3.2543 2.2454 3.3017 2.2640 2.0819 1.3259 2.0246 1.3366
H8 2.5358 2.1181 4.1816 3.1586 4.0219 3.0501 2.0246 1.0042
N9 2.1271 1.3506 3.2260 2.1783 3.1262 2.1015 1.3366 1.0042
Maximum atom distance is 4.3069Å 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 104.438 C2 N9 N7 113.356
C4 C2 N9 106.117 C4 C6 N7 111.852
C6 N7 N9 104.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 131.936 H1 C2 N9 121.947
C2 C4 H3 127.218 C2 N9 H8 127.575
H3 C4 C6 128.343 C4 C6 H5 128.556
H5 C6 N7 119.592 N7 N9 H8 119.069

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