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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0707 0.2374 0.0000   -0.6697 -0.8685 0.0000
N2 0.0000 1.0582 0.0000   0.6782 -0.8123 0.0000
N3 -1.1266 0.3037 0.0000   1.0594 0.4889 0.0000
N4 -0.7251 -0.9305 0.0000   -0.0398 1.1790 0.0000
N5 0.6419 -1.0119 0.0000   -1.1413 0.3653 0.0000
H6 2.1033 0.5677 0.0000   -1.2506 -1.7838 0.0000
H7 -0.0594 2.0714 0.0000   1.3732 -1.5519 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3491 2.1982 2.1421 1.3208 1.0841 2.1542
N2 1.3491 1.3559 2.1168 2.1673 2.1597 1.0149
N3 2.1982 1.3559 1.2978 2.2042 3.2406 2.0649
N4 2.1421 2.1168 1.2978 1.3695 3.2006 3.0748
N5 1.3208 2.1673 2.2042 1.3695 2.1519 3.1620
H6 1.0841 2.1597 3.2406 3.2006 2.1519 2.6340
H7 2.1542 1.0149 2.0649 3.0748 3.1620 2.6340
Maximum atom distance is 3.2406Å 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 108.713 C1 N5 N4 105.535
N2 C1 N5 108.533 N2 N3 N4 105.793
N3 N4 N5 111.427
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.829 N2 C1 H6 124.785
N3 N2 H7 120.459 N5 C1 H6 126.682

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