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Geometry for CH2N4 (1H-Tetrazole) 1A' CS

1910171554
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) INChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N

B3LYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0839 0.2539 0.0000   -1.1132 -0.0009 0.0000
N2 0.0000 1.0732 0.0000   -0.2439 -1.0451 0.0000
N3 -1.1519 0.2953 0.0000   1.0547 -0.5494 0.0000
N4 -0.7383 -0.9530 0.0000   0.9355 0.7603 0.0000
N5 0.6697 -1.0127 0.0000   -0.4220 1.1384 0.0000
H6 2.1079 0.5795 0.0000   -2.1844 -0.0853 0.0000
H7 -0.0676 2.0778 0.0000   -0.4064 -2.0388 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3587 2.2362 2.1856 1.3326 1.0745 2.1570
N2 1.3587 1.3900 2.1565 2.1907 2.1649 1.0069
N3 2.2362 1.3900 1.3151 2.2425 3.2722 2.0864
N4 2.1856 2.1565 1.3151 1.4092 3.2325 3.1042
N5 1.3326 2.1907 2.2425 1.4092 2.1456 3.1772
H6 1.0745 2.1649 3.2722 3.2325 2.1456 2.6415
H7 2.1570 1.0069 2.0864 3.1042 3.1772 2.6415
Maximum atom distance is 3.2722Å between atoms N3 and H6.
picture of 1H-Tetrazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 N3 108.882 C1 N5 N4 105.685
N2 C1 N5 108.976 N2 N3 N4 105.699
N3 N4 N5 110.758
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.933 N2 C1 H6 125.275
N3 N2 H7 120.185 N5 C1 H6 125.749

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