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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

MP3=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0570 0.2280 0.0000   -0.6955 -0.8279 0.0000
N2 0.0000 1.0479 0.0000   0.6422 -0.8281 0.0000
N3 -1.1040 0.2996 0.0000   1.0560 0.4398 0.0000
N4 -0.7202 -0.9123 0.0000   0.0100 1.1622 0.0000
N5 0.6302 -1.0010 0.0000   -1.1115 0.4049 0.0000
H6 2.0743 0.5492 0.0000   -1.3026 -1.7051 0.0000
H7 -0.0583 2.0438 0.0000   1.2985 -1.5794 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3377 2.1622 2.1115 1.3010 1.0668 2.1310
N2 1.3377 1.3337 2.0883 2.1437 2.1334 0.9977
N3 2.1622 1.3337 1.2712 2.1678 3.1881 2.0337
N4 2.1115 2.0883 1.2712 1.3533 3.1535 3.0293
N5 1.3010 2.1437 2.1678 1.3533 2.1186 3.1218
H6 1.0668 2.1334 3.1881 3.1535 2.1186 2.6042
H7 2.1310 0.9977 2.0337 3.0293 3.1218 2.6042
Maximum atom distance is 3.1881Å 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 108.069 C1 N5 N4 105.388
N2 C1 N5 108.653 N2 N3 N4 106.555
N3 N4 N5 111.335
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.150 N2 C1 H6 124.674
N3 N2 H7 120.781 N5 C1 H6 126.672

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