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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0881 0.2500 0.0000   1.0632 0.3407 0.0000
N2 0.0000 1.0753 0.0000   -0.0904 1.0715 0.0000
N3 -1.1440 0.2919 0.0000   -1.1645 0.1946 0.0000
N4 -0.7416 -0.9536 0.0000   -0.6588 -1.0126 0.0000
N5 0.6610 -1.0081 0.0000   0.7434 -0.9489 0.0000
H6 2.1090 0.5786 0.0000   2.0528 0.7539 0.0000
H7 -0.0652 2.0829 0.0000   -0.2401 2.0700 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3657 2.2325 2.1902 1.3286 1.0724 2.1655
N2 1.3657 1.3865 2.1602 2.1857 2.1667 1.0097
N3 2.2325 1.3865 1.3089 2.2244 3.2656 2.0908
N4 2.1902 2.1602 1.3089 1.4037 3.2363 3.1109
N5 1.3286 2.1857 2.2244 1.4037 2.1480 3.1751
H6 1.0724 2.1667 3.2656 3.2363 2.1480 2.6438
H7 2.1655 1.0097 2.0908 3.1109 3.1751 2.6438
Maximum atom distance is 3.2656Å 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 108.420 C1 N5 N4 106.530
N2 C1 N5 108.424 N2 N3 N4 106.499
N3 N4 N5 110.126
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.877 N2 C1 H6 124.984
N3 N2 H7 120.702 N5 C1 H6 126.592

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