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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

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1450 -0.0578 0.0000   0.0567 -1.1451 0.0000
C2 0.0000 0.5996 0.0000   0.5966 0.0598 0.0000
C3 0.1775 2.0798 0.0000   2.0517 0.3841 0.0000
H4 0.7252 2.4183 0.8868   2.3339 0.9628 0.8868
H5 0.7252 2.4183 -0.8868   2.3339 0.9628 -0.8868
H6 -0.8078 2.5495 0.0000   2.6174 -0.5494 0.0000
N7 0.9924 -0.3190 0.0000   -0.4164 0.9556 0.0000
N8 0.4512 -1.5612 0.0000   -1.5984 0.2932 0.0000
N9 -0.8278 -1.3844 0.0000   -1.2949 -0.9618 0.0000
H10 1.9968 -0.2058 0.0000   -0.4040 1.9663 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3203 2.5136 3.2273 3.2273 2.6290 2.1533 2.1928 1.3640 3.1453
C2 1.3203 1.4908 2.1494 2.1494 2.1106 1.3523 2.2074 2.1498 2.1531
C3 2.5136 1.4908 1.0959 1.0959 1.0915 2.5334 3.6513 3.6071 2.9213
H4 3.2273 2.1494 1.0959 1.7736 1.7758 2.8897 4.0863 4.2023 3.0479
H5 3.2273 2.1494 1.0959 1.7736 1.7758 2.8897 4.0863 4.2023 3.0479
H6 2.6290 2.1106 1.0915 1.7758 1.7758 3.3865 4.2992 3.9340 3.9316
N7 2.1533 1.3523 2.5334 2.8897 2.8897 3.3865 1.3550 2.1091 1.0107
N8 2.1928 2.2074 3.6513 4.0863 4.0863 4.2992 1.3550 1.2911 2.0557
N9 1.3640 2.1498 3.6071 4.2023 4.2023 3.9340 2.1091 1.2911 3.0606
H10 3.1453 2.1531 2.9213 3.0479 3.0479 3.9316 1.0107 2.0557 3.0606
Maximum atom distance is 4.2992Å 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 126.699 N1 C2 N7 107.352
N1 N9 N8 111.320 C2 N1 N9 106.411
C2 N7 N8 109.246 C3 C2 N7 125.948
N7 N8 N9 105.671
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.483 C2 C3 H5 111.483
C2 C3 H6 108.649 C2 N7 H10 130.788
H4 C3 H5 108.040 H4 C3 H6 108.552
H5 C3 H6 108.552 N8 N7 H10 119.966

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