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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

B1B95/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1363 -0.0642 0.0000   0.0404 -1.1374 0.0000
C2 0.0000 0.5952 0.0000   0.5927 0.0547 0.0000
C3 0.1690 2.0679 0.0000   2.0436 0.3581 0.0000
H4 0.7116 2.4089 0.8850   2.3334 0.9297 0.8850
H5 0.7116 2.4089 -0.8850   2.3334 0.9297 -0.8850
H6 -0.8178 2.5277 0.0000   2.5921 -0.5823 0.0000
N7 0.9861 -0.3173 0.0000   -0.4065 0.9528 0.0000
N8 0.4531 -1.5471 0.0000   -1.5822 0.3091 0.0000
N9 -0.8181 -1.3744 0.0000   -1.2935 -0.9408 0.0000
H10 1.9873 -0.2025 0.0000   -0.3842 1.9603 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3138 2.4999 3.2116 3.2116 2.6114 2.1375 2.1737 1.3483 3.1267
C2 1.3138 1.4823 2.1398 2.1398 2.0984 1.3436 2.1898 2.1328 2.1414
C3 2.4999 1.4823 1.0927 1.0927 1.0887 2.5212 3.6261 3.5810 2.9088
H4 3.2116 2.1398 1.0927 1.7699 1.7710 2.8794 4.0620 4.1757 3.0382
H5 3.2116 2.1398 1.0927 1.7699 1.7710 2.8794 4.0620 4.1757 3.0382
H6 2.6114 2.0984 1.0887 1.7710 1.7710 3.3687 4.2684 3.9021 3.9145
N7 2.1375 1.3436 2.5212 2.8794 2.8794 3.3687 1.3404 2.0911 1.0077
N8 2.1737 2.1898 3.6261 4.0620 4.0620 4.2684 1.3404 1.2829 2.0400
N9 1.3483 2.1328 3.5810 4.1757 4.1757 3.9021 2.0911 1.2829 3.0403
H10 3.1267 2.1414 2.9088 3.0382 3.0382 3.9145 1.0077 2.0400 3.0403
Maximum atom distance is 4.2684Å 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 126.675 N1 C2 N7 107.091
N1 N9 N8 111.387 C2 N1 N9 106.477
C2 N7 N8 109.346 C3 C2 N7 126.234
N7 N8 N9 105.698
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.513 C2 C3 H5 111.513
C2 C3 H6 108.438 C2 N7 H10 130.683
H4 C3 H5 108.178 H4 C3 H6 108.558
H5 C3 H6 108.558 N8 N7 H10 119.971

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