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Geometry for C2H4N4 (1H-Tetrazole, 5-methyl-) 1A' C1

1910171554
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6) INChIKey=XZGLNCKSNVGDNX-UHFFFAOYSA-N

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1468 -0.0548 0.0000   -0.1597 -1.1369 0.0000
C2 0.0000 0.5991 0.0000   0.5966 -0.0549 0.0000
C3 0.1861 2.0781 0.0000   2.0864 -0.0052 0.0000
H4 0.7352 2.4095 0.8858   2.4667 0.5113 0.8858
H5 0.7352 2.4095 -0.8858   2.4667 0.5113 -0.8858
H6 -0.7950 2.5520 0.0000   2.4684 -1.0255 0.0000
N7 0.9931 -0.3217 0.0000   -0.2293 1.0184 0.0000
N8 0.4435 -1.5586 0.0000   -1.5114 0.5845 0.0000
N9 -0.8311 -1.3825 0.0000   -1.4528 -0.7009 0.0000
H10 1.9973 -0.2112 0.0000   -0.0273 2.0082 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3201 2.5151 3.2248 3.2248 2.6304 2.1564 2.1887 1.3647 3.1479
C2 1.3201 1.4906 2.1454 2.1454 2.1085 1.3543 2.2029 2.1488 2.1554
C3 2.5151 1.4906 1.0936 1.0936 1.0895 2.5318 3.6458 3.6069 2.9191
H4 3.2248 2.1454 1.0936 1.7715 1.7738 2.8828 4.0762 4.1973 3.0407
H5 3.2248 2.1454 1.0936 1.7715 1.7738 2.8828 4.0762 4.1973 3.0407
H6 2.6304 2.1085 1.0895 1.7738 1.7738 3.3845 4.2931 3.9346 3.9284
N7 2.1564 1.3543 2.5318 2.8828 2.8828 3.3845 1.3535 2.1102 1.0103
N8 2.1887 2.2029 3.6458 4.0762 4.0762 4.2931 1.3535 1.2867 2.0566
N9 1.3647 2.1488 3.6069 4.1973 4.1973 3.9346 2.1102 1.2867 3.0613
H10 3.1479 2.1554 2.9191 3.0407 3.0407 3.9284 1.0103 2.0566 3.0613
Maximum atom distance is 4.2931Å between atoms H6 and N8.
picture of 1H-Tetrazole, 5-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 126.865 N1 C2 N7 107.467
N1 N9 N8 111.242 C2 N1 N9 106.321
C2 N7 N8 108.882 C3 C2 N7 125.667
N7 N8 N9 106.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.307 C2 C3 H5 111.307
C2 C3 H6 108.614 C2 N7 H10 130.886
H4 C3 H5 108.182 H4 C3 H6 108.681
H5 C3 H6 108.681 N8 N7 H10 120.231

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