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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

QCISD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0631 0.2305 0.0000   -0.8306 -0.7025 0.0000
N2 0.0000 1.0554 0.0000   0.4954 -0.9319 0.0000
N3 -1.1124 0.3004 0.0000   1.1233 0.2569 0.0000
N4 -0.7242 -0.9188 0.0000   0.2082 1.1512 0.0000
N5 0.6357 -1.0079 0.0000   -1.0344 0.5916 0.0000
H6 2.0890 0.5557 0.0000   -1.5838 -1.4712 0.0000
H7 -0.0616 2.0581 0.0000   1.0204 -1.7884 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3457 2.1767 2.1249 1.3101 1.0762 2.1460
N2 1.3457 1.3444 2.1028 2.1590 2.1479 1.0046
N3 2.1767 1.3444 1.2795 2.1835 3.2116 2.0479
N4 2.1249 2.1028 1.2795 1.3628 3.1762 3.0498
N5 1.3101 2.1590 2.1835 1.3628 2.1348 3.1444
H6 1.0762 2.1479 3.2116 3.1762 2.1348 2.6234
H7 2.1460 1.0046 2.0479 3.0498 3.1444 2.6234
Maximum atom distance is 3.2116Å 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 108.025 C1 N5 N4 105.293
N2 C1 N5 108.766 N2 N3 N4 106.502
N3 N4 N5 111.413
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.323 N2 C1 H6 124.598
N3 N2 H7 120.651 N5 C1 H6 126.635

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