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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

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1391 -0.0619 0.0000   0.0446 -1.1399 0.0000
C2 0.0000 0.5974 0.0000   0.5948 0.0557 0.0000
C3 0.1762 2.0735 0.0000   2.0481 0.3687 0.0000
H4 0.7214 2.4060 0.8876   2.3282 0.9425 0.8876
H5 0.7214 2.4060 -0.8876   2.3282 0.9425 -0.8876
H6 -0.8092 2.5399 0.0000   2.6042 -0.5689 0.0000
N7 0.9856 -0.3176 0.0000   -0.4081 0.9517 0.0000
N8 0.4524 -1.5523 0.0000   -1.5877 0.3058 0.0000
N9 -0.8243 -1.3789 0.0000   -1.2961 -0.9493 0.0000
H10 1.9869 -0.2022 0.0000   -0.3865 1.9594 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3161 2.5079 3.2155 3.2155 2.6226 2.1400 2.1804 1.3542 3.1291
C2 1.3161 1.4866 2.1399 2.1399 2.1043 1.3448 2.1967 2.1413 2.1417
C3 2.5079 1.4866 1.0934 1.0934 1.0902 2.5244 3.6363 3.5945 2.9081
H4 3.2155 2.1399 1.0934 1.7752 1.7744 2.8767 4.0654 4.1836 3.0318
H5 3.2155 2.1399 1.0934 1.7752 1.7744 2.8767 4.0654 4.1836 3.0318
H6 2.6226 2.1043 1.0902 1.7744 1.7744 3.3744 4.2822 3.9188 3.9162
N7 2.1400 1.3448 2.5244 2.8767 2.8767 3.3744 1.3448 2.0981 1.0079
N8 2.1804 2.1967 3.6363 4.0654 4.0654 4.2822 1.3448 1.2885 2.0438
N9 1.3542 2.1413 3.5945 4.1836 4.1836 3.9188 2.0981 1.2885 3.0475
H10 3.1291 2.1417 2.9081 3.0318 3.0318 3.9162 1.0079 2.0438 3.0475
Maximum atom distance is 4.2822Å 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 126.867 N1 C2 N7 107.067
N1 N9 N8 111.171 C2 N1 N9 106.620
C2 N7 N8 109.519 C3 C2 N7 126.066
N7 N8 N9 105.623
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.162 C2 C3 H5 111.162
C2 C3 H6 108.519 C2 N7 H10 130.552
H4 C3 H5 108.535 H4 C3 H6 108.701
H5 C3 H6 108.701 N8 N7 H10 119.929

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