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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/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.2026 -0.0475 0.0000   0.0553 -1.2023 0.0000
C2 0.0000 0.6330 0.0000   0.6306 0.0540 0.0000
C3 0.1756 2.1519 0.0000   2.1291 0.3586 0.0000
H4 0.7249 2.4908 0.9026   2.4199 0.9348 0.9026
H5 0.7249 2.4908 -0.9026   2.4199 0.9348 -0.9026
H6 -0.8298 2.6131 0.0000   2.6743 -0.6039 0.0000
N7 1.0367 -0.3097 0.0000   -0.3970 1.0065 0.0000
N8 0.5150 -1.6302 0.0000   -1.6682 0.3740 0.0000
N9 -0.8807 -1.4598 0.0000   -1.3794 -1.0021 0.0000
H10 2.0481 -0.1737 0.0000   -0.3478 2.0258 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3818 2.5956 3.3126 3.3126 2.6865 2.2547 2.3356 1.4485 3.2532
C2 1.3818 1.5291 2.1891 2.1891 2.1470 1.4012 2.3210 2.2705 2.2012
C3 2.5956 1.5291 1.1096 1.1096 1.1061 2.6079 3.7974 3.7631 2.9857
H4 3.3126 2.1891 1.1096 1.8052 1.8019 2.9588 4.2240 4.3590 3.1089
H5 3.3126 2.1891 1.1096 1.8052 1.8019 2.9588 4.2240 4.3590 3.1089
H6 2.6865 2.1470 1.1061 1.8019 1.8019 3.4679 4.4513 4.0732 4.0060
N7 2.2547 1.4012 2.6079 2.9588 2.9588 3.4679 1.4199 2.2360 1.0205
N8 2.3356 2.3210 3.7974 4.2240 4.2240 4.4513 1.4199 1.4061 2.1147
N9 1.4485 2.2705 3.7631 4.3590 4.3590 4.0732 2.2360 1.4061 3.1988
H10 3.2532 2.2012 2.9857 3.1089 3.1089 4.0060 1.0205 2.1147 3.1988
Maximum atom distance is 4.4513Å 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 126.095 N1 C2 N7 108.222
N1 N9 N8 109.802 C2 N1 N9 106.661
C2 N7 N8 110.717 C3 C2 N7 125.682
N7 N8 N9 104.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.116 C2 C3 H5 111.116
C2 C3 H6 108.043 C2 N7 H10 130.066
H4 C3 H5 108.865 H4 C3 H6 108.822
H5 C3 H6 108.822 N8 N7 H10 119.217

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