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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0487 0.2250 0.0000   0.9224 0.5472 0.0000
N2 0.0000 1.0365 0.0000   -0.3301 0.9826 0.0000
N3 -1.0911 0.2898 0.0000   -1.1265 -0.0728 0.0000
N4 -0.7153 -0.8988 0.0000   -0.3918 -1.0798 0.0000
N5 0.6206 -0.9869 0.0000   0.9026 -0.7379 0.0000
H6 2.0671 0.5415 0.0000   1.7870 1.1716 0.0000
H7 -0.0584 2.0245 0.0000   -0.7001 1.9004 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3260 2.1407 2.0916 1.2852 1.0665 2.1128
N2 1.3260 1.3222 2.0633 2.1165 2.1255 0.9896
N3 2.1407 1.3222 1.2466 2.1353 3.1681 2.0188
N4 2.0916 2.0633 1.2466 1.3388 3.1331 2.9962
N5 1.2852 2.1165 2.1353 1.3388 2.1044 3.0870
H6 1.0665 2.1255 3.1681 3.1331 2.1044 2.5917
H7 2.1128 0.9896 2.0188 2.9962 3.0870 2.5917
Maximum atom distance is 3.1681Å 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 107.873 C1 N5 N4 105.684
N2 C1 N5 108.282 N2 N3 N4 106.848
N3 N4 N5 111.313
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.122 N2 C1 H6 124.993
N3 N2 H7 121.005 N5 C1 H6 126.724

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