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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

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1477 -0.0546 0.0000   0.0549 -1.1477 0.0000
C2 0.0000 0.5969 0.0000   0.5942 0.0568 0.0000
C3 0.1858 2.0700 0.0000   2.0429 0.3820 0.0000
H4 0.7320 2.3972 0.8849   2.3167 0.9568 0.8849
H5 0.7320 2.3972 -0.8849   2.3167 0.9568 -0.8849
H6 -0.7937 2.5400 0.0000   2.6041 -0.5484 0.0000
N7 0.9929 -0.3194 0.0000   -0.4124 0.9580 0.0000
N8 0.4466 -1.5514 0.0000   -1.5869 0.2969 0.0000
N9 -0.8318 -1.3788 0.0000   -1.2934 -0.9593 0.0000
H10 1.9952 -0.2066 0.0000   -0.3956 1.9665 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3198 2.5084 3.2137 3.2137 2.6187 2.1570 2.1868 1.3614 3.1466
C2 1.3198 1.4847 2.1354 2.1354 2.0990 1.3511 2.1943 2.1437 2.1509
C3 2.5084 1.4847 1.0902 1.0902 1.0865 2.5220 3.6308 3.5958 2.9080
H4 3.2137 2.1354 1.0902 1.7699 1.7696 2.8690 4.0566 4.1818 3.0263
H5 3.2137 2.1354 1.0902 1.7699 1.7696 2.8690 4.0566 4.1818 3.0263
H6 2.6187 2.0990 1.0865 1.7696 1.7696 3.3717 4.2753 3.9191 3.9144
N7 2.1570 1.3511 2.5220 2.8690 2.8690 3.3717 1.3478 2.1100 1.0086
N8 2.1868 2.1943 3.6308 4.0566 4.0566 4.2753 1.3478 1.2900 2.0511
N9 1.3614 2.1437 3.5958 4.1818 4.1818 3.9191 2.1100 1.2900 3.0604
H10 3.1466 2.1509 2.9080 3.0263 3.0263 3.9144 1.0086 2.0511 3.0604
Maximum atom distance is 4.2753Å 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 126.771 N1 C2 N7 107.717
N1 N9 N8 111.105 C2 N1 N9 106.164
C2 N7 N8 108.785 C3 C2 N7 125.511
N7 N8 N9 106.229
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.131 C2 C3 H5 111.131
C2 C3 H6 108.445 C2 N7 H10 130.879
H4 C3 H5 108.532 H4 C3 H6 108.773
H5 C3 H6 108.773 N8 N7 H10 120.336

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