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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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1402 -0.0651 0.0000   0.0282 -1.1417 0.0000
C2 0.0000 0.5973 0.0000   0.5953 0.0488 0.0000
C3 0.1697 2.0709 0.0000   2.0501 0.3383 0.0000
H4 0.7166 2.4085 0.8892   2.3419 0.9110 0.8892
H5 0.7166 2.4085 -0.8892   2.3419 0.9110 -0.8892
H6 -0.8202 2.5343 0.0000   2.5928 -0.6104 0.0000
N7 0.9884 -0.3173 0.0000   -0.3970 0.9591 0.0000
N8 0.4543 -1.5481 0.0000   -1.5800 0.3263 0.0000
N9 -0.8198 -1.3783 0.0000   -1.3067 -0.9297 0.0000
H10 1.9901 -0.1988 0.0000   -0.3608 1.9672 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3186 2.5057 3.2182 3.2182 2.6191 2.1434 2.1775 1.3517 3.1331
C2 1.3186 1.4833 2.1412 2.1412 2.1035 1.3466 2.1930 2.1389 2.1434
C3 2.5057 1.4833 1.0971 1.0971 1.0930 2.5246 3.6302 3.5883 2.9095
H4 3.2182 2.1412 1.0971 1.7783 1.7799 2.8800 4.0637 4.1822 3.0349
H5 3.2182 2.1412 1.0971 1.7783 1.7799 2.8800 4.0637 4.1822 3.0349
H6 2.6191 2.1035 1.0930 1.7799 1.7799 3.3767 4.2767 3.9126 3.9201
N7 2.1434 1.3466 2.5246 2.8800 2.8800 3.3767 1.3417 2.0965 1.0087
N8 2.1775 2.1930 3.6302 4.0637 4.0637 4.2767 1.3417 1.2853 2.0443
N9 1.3517 2.1389 3.5883 4.1822 4.1822 3.9126 2.0965 1.2853 3.0474
H10 3.1331 2.1434 2.9095 3.0349 3.0349 3.9201 1.0087 2.0443 3.0474
Maximum atom distance is 4.2767Å 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 126.725 N1 C2 N7 107.065
N1 N9 N8 111.303 C2 N1 N9 106.445
C2 N7 N8 109.322 C3 C2 N7 126.210
N7 N8 N9 105.866
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.268 C2 C3 H5 111.268
C2 C3 H6 108.516 C2 N7 H10 130.477
H4 C3 H5 108.280 H4 C3 H6 108.723
H5 C3 H6 108.723 N8 N7 H10 120.201

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