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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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0980 0.2509 0.0000   1.0810 0.3164 0.0000
N2 0.0000 1.0747 0.0000   -0.0645 1.0728 0.0000
N3 -1.1413 0.2946 0.0000   -1.1569 0.2256 0.0000
N4 -0.7468 -0.9526 0.0000   -0.6883 -0.9958 0.0000
N5 0.6522 -1.0111 0.0000   0.7117 -0.9701 0.0000
H6 2.1288 0.5750 0.0000   2.0904 0.7017 0.0000
H7 -0.0654 2.0801 0.0000   -0.1901 2.0724 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3727 2.2397 2.2028 1.3385 1.0805 2.1678
N2 1.3727 1.3824 2.1606 2.1854 2.1867 1.0075
N3 2.2397 1.3824 1.3082 2.2184 3.2821 2.0845
N4 2.2028 2.1606 1.3082 1.4002 3.2562 3.1083
N5 1.3385 2.1854 2.2184 1.4002 2.1670 3.1734
H6 1.0805 2.1867 3.2821 3.2562 2.1670 2.6608
H7 2.1678 1.0075 2.0845 3.1083 3.1734 2.6608
Maximum atom distance is 3.2821Å 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 108.767 C1 N5 N4 107.065
N2 C1 N5 107.421 N2 N3 N4 106.805
N3 N4 N5 109.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.601 N2 C1 H6 125.668
N3 N2 H7 120.632 N5 C1 H6 126.911

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