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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

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0642 0.2332 0.0000   0.7674 0.7733 0.0000
N2 0.0000 1.0491 0.0000   -0.5692 0.8813 0.0000
N3 -1.1139 0.3027 0.0000   -1.1000 -0.3501 0.0000
N4 -0.7194 -0.9204 0.0000   -0.1049 -1.1634 0.0000
N5 0.6308 -1.0044 0.0000   1.0748 -0.5015 0.0000
H6 2.0919 0.5574 0.0000   1.4548 1.6033 0.0000
H7 -0.0591 2.0543 0.0000   -1.1642 1.6936 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3410 2.1792 2.1241 1.3113 1.0777 2.1396
N2 1.3410 1.3409 2.0968 2.1482 2.1489 1.0069
N3 2.1792 1.3409 1.2852 2.1800 3.2160 2.0447
N4 2.1241 2.0968 1.2852 1.3527 3.1761 3.0471
N5 1.3113 2.1482 2.1800 1.3527 2.1388 3.1355
H6 1.0777 2.1489 3.2160 3.1761 2.1388 2.6206
H7 2.1396 1.0069 2.0447 3.0471 3.1355 2.6206
Maximum atom distance is 3.2160Å 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 108.697 C1 N5 N4 105.737
N2 C1 N5 108.179 N2 N3 N4 105.945
N3 N4 N5 111.442
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.846 N2 C1 H6 125.013
N3 N2 H7 120.458 N5 C1 H6 126.808

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