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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1387 -0.0572 0.0000   0.0658 -1.1382 0.0000
C2 0.0000 0.5975 0.0000   0.5941 0.0644 0.0000
C3 0.1813 2.0740 0.0000   2.0424 0.4037 0.0000
H4 0.7290 2.4062 0.8847   2.3136 0.9840 0.8847
H5 0.7290 2.4062 -0.8847   2.3136 0.9840 -0.8847
H6 -0.7977 2.5472 0.0000   2.6183 -0.5186 0.0000
N7 0.9908 -0.3203 0.0000   -0.4252 0.9505 0.0000
N8 0.4392 -1.5529 0.0000   -1.5912 0.2693 0.0000
N9 -0.8256 -1.3810 0.0000   -1.2840 -0.9696 0.0000
H10 1.9923 -0.2092 0.0000   -0.4226 1.9581 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3135 2.5069 3.2155 3.2155 2.6267 2.1457 2.1741 1.3603 3.1347
C2 1.3135 1.4876 2.1413 2.1413 2.1066 1.3506 2.1949 2.1438 2.1494
C3 2.5069 1.4876 1.0922 1.0922 1.0873 2.5275 3.6361 3.5987 2.9143
H4 3.2155 2.1413 1.0922 1.7694 1.7701 2.8783 4.0671 4.1883 3.0362
H5 3.2155 2.1413 1.0922 1.7694 1.7701 2.8783 4.0671 4.1883 3.0362
H6 2.6267 2.1066 1.0873 1.7701 1.7701 3.3795 4.2827 3.9283 3.9220
N7 2.1457 1.3506 2.5275 2.8783 2.8783 3.3795 1.3504 2.1034 1.0076
N8 2.1741 2.1949 3.6361 4.0671 4.0671 4.2827 1.3504 1.2764 2.0537
N9 1.3603 2.1438 3.5987 4.1883 4.1883 3.9283 2.1034 1.2764 3.0518
H10 3.1347 2.1494 2.9143 3.0362 3.0362 3.9220 1.0076 2.0537 3.0518
Maximum atom distance is 4.2827Å 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 126.898 N1 C2 N7 107.290
N1 N9 N8 111.051 C2 N1 N9 106.591
C2 N7 N8 108.703 C3 C2 N7 125.811
N7 N8 N9 106.365
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.279 C2 C3 H5 111.279
C2 C3 H6 108.798 C2 N7 H10 130.861
H4 C3 H5 108.189 H4 C3 H6 108.613
H5 C3 H6 108.613 N8 N7 H10 120.436

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