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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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0684 0.2320 0.0000   -0.8869 -0.6393 0.0000
N2 0.0000 1.0561 0.0000   0.4216 -0.9683 0.0000
N3 -1.1157 0.3023 0.0000   1.1436 0.1683 0.0000
N4 -0.7268 -0.9235 0.0000   0.2976 1.1369 0.0000
N5 0.6358 -1.0083 0.0000   -0.9855 0.6706 0.0000
H6 2.0999 0.5562 0.0000   -1.7032 -1.3484 0.0000
H7 -0.0633 2.0656 0.0000   0.8827 -1.8686 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3493 2.1852 2.1349 1.3136 1.0813 2.1547
N2 1.3493 1.3465 2.1088 2.1601 2.1586 1.0115
N3 2.1852 1.3465 1.2860 2.1876 3.2257 2.0535
N4 2.1349 2.1088 1.2860 1.3652 3.1906 3.0618
N5 1.3136 2.1601 2.1876 1.3652 2.1428 3.1524
H6 1.0813 2.1586 3.2257 3.1906 2.1428 2.6377
H7 2.1547 1.0115 2.0535 3.0618 3.1524 2.6377
Maximum atom distance is 3.2257Å 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 108.312 C1 N5 N4 105.666
N2 C1 N5 108.417 N2 N3 N4 106.439
N3 N4 N5 111.167
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.230 N2 C1 H6 124.907
N3 N2 H7 120.459 N5 C1 H6 126.676

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