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

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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1848 -0.0462 0.0000   0.1043 -1.1811 0.0000
C2 0.0000 0.5629 0.0000   0.5584 0.0713 0.0000
C3 0.2525 2.0549 0.0000   2.0064 0.5108 0.0000
H4 0.8192 2.3617 0.8958   2.2389 1.1118 0.8958
H5 0.8192 2.3617 -0.8958   2.2389 1.1118 -0.8958
H6 -0.7186 2.5708 0.0000   2.6411 -0.3871 0.0000
N7 0.9635 -0.4041 0.0000   -0.5229 0.9045 0.0000
N8 0.3617 -1.6355 0.0000   -1.6681 0.1516 0.0000
N9 -0.9223 -1.4000 0.0000   -1.2719 -1.0922 0.0000
H10 1.9798 -0.3367 0.0000   -0.5848 1.9212 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3322 2.5457 3.2583 3.2583 2.6582 2.1778 2.2175 1.3790 3.1779
C2 1.3322 1.5132 2.1701 2.1701 2.1326 1.3651 2.2279 2.1688 2.1746
C3 2.5457 1.5132 1.1035 1.1035 1.0996 2.5598 3.6920 3.6492 2.9502
H4 3.2583 2.1701 1.1035 1.7916 1.7919 2.9109 4.1218 4.2410 3.0710
H5 3.2583 2.1701 1.1035 1.7916 1.7919 2.9109 4.1218 4.2410 3.0710
H6 2.6582 2.1326 1.0996 1.7919 1.7919 3.4176 4.3428 3.9761 3.9668
N7 2.1778 1.3651 2.5598 2.9109 2.9109 3.4176 1.3705 2.1326 1.0186
N8 2.2175 2.2279 3.6920 4.1218 4.1218 4.3428 1.3705 1.3054 2.0748
N9 1.3790 2.1688 3.6492 4.2410 4.2410 3.9761 2.1326 1.3054 3.0908
H10 3.1779 2.1746 2.9502 3.0710 3.0710 3.9668 1.0186 2.0748 3.0908
Maximum atom distance is 4.3428Å 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 126.814 N1 C2 N7 107.683
N1 N9 N8 111.361 C2 N1 N9 106.238
C2 N7 N8 109.064 C3 C2 N7 125.503
N7 N8 N9 105.654
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.089 C2 C3 H5 111.089
C2 C3 H6 108.375 C2 N7 H10 131.096
H4 C3 H5 108.537 H4 C3 H6 108.850
H5 C3 H6 108.850 N8 N7 H10 119.840

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