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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1699 -0.0266 0.0000   0.0825 -1.1673 0.0000
C2 0.0000 0.6102 0.0000   0.6076 0.0569 0.0000
C3 0.1755 2.0911 0.0000   2.0657 0.3696 0.0000
H4 0.7227 2.4232 0.8894   2.3453 0.9454 0.8894
H5 0.7227 2.4232 -0.8894   2.3453 0.9454 -0.8894
H6 -0.8121 2.5542 0.0000   2.6188 -0.5706 0.0000
N7 1.0168 -0.2942 0.0000   -0.3877 0.9850 0.0000
N8 0.4707 -1.6015 0.0000   -1.6384 0.3194 0.0000
N9 -0.8471 -1.4269 0.0000   -1.3418 -0.9764 0.0000
H10 2.0208 -0.1642 0.0000   -0.3519 1.9967 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3320 2.5090 3.2210 3.2210 2.6055 2.2030 2.2741 1.4370 3.1937
C2 1.3320 1.4913 2.1448 2.1448 2.1068 1.3608 2.2613 2.2063 2.1641
C3 2.5090 1.4913 1.0958 1.0958 1.0908 2.5293 3.7044 3.6637 2.9141
H4 3.2210 2.1448 1.0958 1.7788 1.7787 2.8743 4.1295 4.2519 3.0284
H5 3.2210 2.1448 1.0958 1.7788 1.7787 2.8743 4.1295 4.2519 3.0284
H6 2.6055 2.1068 1.0908 1.7787 1.7787 3.3850 4.3492 3.9813 3.9263
N7 2.2030 1.3608 2.5293 2.8743 2.8743 3.3850 1.4168 2.1811 1.0124
N8 2.2741 2.2613 3.7044 4.1295 4.1295 4.3492 1.4168 1.3293 2.1139
N9 1.4370 2.2063 3.6637 4.2519 4.2519 3.9813 2.1811 1.3293 3.1336
H10 3.1937 2.1641 2.9141 3.0284 3.0284 3.9263 1.0124 2.1139 3.1336
Maximum atom distance is 4.3492Å 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 125.321 N1 C2 N7 109.784
N1 N9 N8 110.527 C2 N1 N9 105.583
C2 N7 N8 108.980 C3 C2 N7 124.895
N7 N8 N9 105.127
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.082 C2 C3 H5 111.082
C2 C3 H6 108.364 C2 N7 H10 130.973
H4 C3 H5 108.516 H4 C3 H6 108.873
H5 C3 H6 108.873 N8 N7 H10 120.047

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