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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

MP2=FULL/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0699 0.2349 0.0000   -0.5534 0.9453 0.0000
N2 0.0000 1.0533 0.0000   0.7737 0.7147 0.0000
N3 -1.1208 0.3172 0.0000   0.9935 -0.6081 0.0000
N4 -0.7209 -0.9335 0.0000   -0.1966 -1.1630 0.0000
N5 0.6336 -1.0131 0.0000   -1.1742 -0.2220 0.0000
H6 2.0966 0.5624 0.0000   -1.0095 1.9217 0.0000
H7 -0.0592 2.0610 0.0000   1.5541 1.3550 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3470 2.1923 2.1383 1.3221 1.0777 2.1469
N2 1.3470 1.3410 2.1136 2.1614 2.1533 1.0094
N3 2.1923 1.3410 1.3131 2.2018 3.2268 2.0416
N4 2.1383 2.1136 1.3131 1.3569 3.1900 3.0667
N5 1.3221 2.1614 2.2018 1.3569 2.1500 3.1512
H6 1.0777 2.1533 3.2268 3.1900 2.1500 2.6255
H7 2.1469 1.0094 2.0416 3.0667 3.1512 2.6255
Maximum atom distance is 3.2268Å 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 109.289 C1 N5 N4 105.903
N2 C1 N5 108.148 N2 N3 N4 105.564
N3 N4 N5 111.096
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.776 N2 C1 H6 124.894
N3 N2 H7 119.935 N5 C1 H6 126.958

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