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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

MP2=FULL/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0955 0.2601 0.0000   -0.8879 -0.6924 0.0000
N2 0.0000 1.0859 0.0000   0.4518 -0.9874 0.0000
N3 -1.1719 0.3181 0.0000   1.1980 0.1983 0.0000
N4 -0.7478 -0.9828 0.0000   0.2711 1.2048 0.0000
N5 0.6862 -1.0284 0.0000   -1.0519 0.6496 0.0000
H6 2.1216 0.5935 0.0000   -1.6823 -1.4225 0.0000
H7 -0.0602 2.0958 0.0000   0.9268 -1.8807 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3719 2.2681 2.2232 1.3520 1.0789 2.1692
N2 1.3719 1.4010 2.1997 2.2228 2.1780 1.0117
N3 2.2681 1.4010 1.3683 2.2947 3.3050 2.0966
N4 2.2232 2.1997 1.3683 1.4347 3.2738 3.1544
N5 1.3520 2.2228 2.2947 1.4347 2.1659 3.2121
H6 1.0789 2.1780 3.3050 3.2738 2.1659 2.6490
H7 2.1692 1.0117 2.0966 3.1544 3.2121 2.6490
Maximum atom distance is 3.3050Å 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 109.763 C1 N5 N4 105.800
N2 C1 N5 109.384 N2 N3 N4 105.174
N3 N4 N5 109.879
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.421 N2 C1 H6 124.996
N3 N2 H7 119.816 N5 C1 H6 125.620

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