return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1359 -0.0587 0.0000   0.0469 -1.1364 0.0000
C2 0.0000 0.5943 0.0000   0.5918 0.0551 0.0000
C3 0.1795 2.0655 0.0000   2.0399 0.3701 0.0000
H4 0.7255 2.3933 0.8840   2.3158 0.9442 0.8840
H5 0.7255 2.3933 -0.8840   2.3158 0.9442 -0.8840
H6 -0.8002 2.5349 0.0000   2.5981 -0.5618 0.0000
N7 0.9801 -0.3176 0.0000   -0.4071 0.9464 0.0000
N8 0.4490 -1.5475 0.0000   -1.5824 0.3037 0.0000
N9 -0.8225 -1.3731 0.0000   -1.2910 -0.9462 0.0000
H10 1.9772 -0.2023 0.0000   -0.3847 1.9500 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 N7 N8 N9 H10
N1 1.3102 2.4984 3.2029 3.2029 2.6152 2.1317 2.1745 1.3513 3.1164
C2 1.3102 1.4820 2.1317 2.1317 2.0991 1.3387 2.1883 2.1324 2.1317
C3 2.4984 1.4820 1.0895 1.0895 1.0863 2.5139 3.6229 3.5816 2.8939
H4 3.2029 2.1317 1.0895 1.7680 1.7689 2.8627 4.0481 4.1670 3.0142
H5 3.2029 2.1317 1.0895 1.7680 1.7689 2.8627 4.0481 4.1670 3.0142
H6 2.6152 2.0991 1.0863 1.7689 1.7689 3.3624 4.2692 3.9081 3.8995
N7 2.1317 1.3387 2.5139 2.8627 2.8627 3.3624 1.3396 2.0889 1.0038
N8 2.1745 2.1883 3.6229 4.0481 4.0481 4.2692 1.3396 1.2834 2.0359
N9 1.3513 2.1324 3.5816 4.1670 4.1670 3.9081 2.0889 1.2834 3.0347
H10 3.1164 2.1317 2.8939 3.0142 3.0142 3.8995 1.0038 2.0359 3.0347
Maximum atom distance is 4.2692Å 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 126.848 N1 C2 N7 107.171
N1 N9 N8 111.218 C2 N1 N9 106.483
C2 N7 N8 109.581 C3 C2 N7 125.981
N7 N8 N9 105.548
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H4 111.062 C2 C3 H5 111.062
C2 C3 H6 108.649 C2 N7 H10 130.468
H4 C3 H5 108.457 H4 C3 H6 108.778
H5 C3 H6 108.778 N8 N7 H10 119.951

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