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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

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1396 -0.0599 0.0000   -0.1605 -1.1298 0.0000
C2 0.0000 0.5956 0.0000   0.5933 -0.0527 0.0000
C3 0.1799 2.0690 0.0000   2.0768 -0.0039 0.0000
H4 0.7278 2.4017 0.8869   2.4567 0.5124 0.8869
H5 0.7278 2.4017 -0.8869   2.4567 0.5124 -0.8869
H6 -0.8035 2.5402 0.0000   2.4591 -1.0251 0.0000
N7 0.9895 -0.3203 0.0000   -0.2315 1.0140 0.0000
N8 0.4414 -1.5472 0.0000   -1.5021 0.5766 0.0000
N9 -0.8233 -1.3759 0.0000   -1.4434 -0.6983 0.0000
H10 1.9917 -0.2081 0.0000   -0.0310 2.0023 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3146 2.5046 3.2145 3.2145 2.6217 2.1449 2.1706 1.3535 3.1348
C2 1.3146 1.4843 2.1397 2.1397 2.1040 1.3483 2.1878 2.1365 2.1478
C3 2.5046 1.4843 1.0943 1.0943 1.0904 2.5227 3.6256 3.5880 2.9099
H4 3.2145 2.1397 1.0943 1.7738 1.7750 2.8747 4.0574 4.1788 3.0323
H5 3.2145 2.1397 1.0943 1.7738 1.7750 2.8747 4.0574 4.1788 3.0323
H6 2.6217 2.1040 1.0904 1.7750 1.7750 3.3759 4.2728 3.9161 3.9200
N7 2.1449 1.3483 2.5227 2.8747 2.8747 3.3759 1.3438 2.0977 1.0085
N8 2.1706 2.1878 3.6256 4.0574 4.0574 4.2728 1.3438 1.2762 2.0486
N9 1.3535 2.1365 3.5880 4.1788 4.1788 3.9161 2.0977 1.2762 3.0476
H10 3.1348 2.1478 2.9099 3.0323 3.0323 3.9200 1.0085 2.0486 3.0476
Maximum atom distance is 4.2728Å 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 126.869 N1 C2 N7 107.305
N1 N9 N8 111.229 C2 N1 N9 106.393
C2 N7 N8 108.718 C3 C2 N7 125.826
N7 N8 N9 106.355
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.252 C2 C3 H5 111.252
C2 C3 H6 108.641 C2 N7 H10 130.826
H4 C3 H5 108.289 H4 C3 H6 108.670
H5 C3 H6 108.670 N8 N7 H10 120.456

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