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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/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0498 0.2249 0.0000   -0.9787 -0.4412 0.0000
N2 0.0000 1.0364 0.0000   0.2186 -1.0131 0.0000
N3 -1.0921 0.2902 0.0000   1.1287 -0.0534 0.0000
N4 -0.7161 -0.8985 0.0000   0.5106 1.0293 0.0000
N5 0.6212 -0.9874 0.0000   -0.8154 0.8342 0.0000
H6 2.0683 0.5415 0.0000   -1.9076 -0.9655 0.0000
H7 -0.0575 2.0248 0.0000   0.4832 -1.9672 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3268 2.1428 2.0929 1.2858 1.0667 2.1133
N2 1.3268 1.3226 2.0632 2.1170 2.1267 0.9901
N3 2.1428 1.3226 1.2467 2.1371 3.1704 2.0197
N4 2.0929 2.0632 1.2467 1.3402 3.1348 2.9966
N5 1.2858 2.1170 2.1371 1.3402 2.1052 3.0877
H6 1.0667 2.1267 3.1704 3.1348 2.1052 2.5921
H7 2.1133 0.9901 2.0197 2.9966 3.0877 2.5921
Maximum atom distance is 3.1704Å 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 107.950 C1 N5 N4 105.669
N2 C1 N5 108.235 N2 N3 N4 106.795
N3 N4 N5 111.351
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.033 N2 C1 H6 125.024
N3 N2 H7 121.017 N5 C1 H6 126.742

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