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Geometry for CH2N4 (1H-Tetrazole) 1A' CS

1910171554
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) INChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N

B3LYPultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0648 0.2347 0.0000   0.8656 0.6631 0.0000
N2 0.0000 1.0525 0.0000   -0.4452 0.9537 0.0000
N3 -1.1174 0.2987 0.0000   -1.1389 -0.2020 0.0000
N4 -0.7228 -0.9231 0.0000   -0.2645 -1.1422 0.0000
N5 0.6376 -1.0031 0.0000   1.0021 -0.6393 0.0000
H6 2.0896 0.5601 0.0000   1.6566 1.3914 0.0000
H7 -0.0601 2.0570 0.0000   -0.9246 1.8385 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3426 2.1832 2.1298 1.3094 1.0753 2.1415
N2 1.3426 1.3480 2.1037 2.1523 2.1469 1.0062
N3 2.1832 1.3480 1.2839 2.1851 3.2177 2.0517
N4 2.1298 2.1037 1.2839 1.3628 3.1796 3.0529
N5 1.3094 2.1523 2.1851 1.3628 2.1336 3.1386
H6 1.0753 2.1469 3.2177 3.1796 2.1336 2.6196
H7 2.1415 1.0062 2.0517 3.0529 3.1386 2.6196
Maximum atom distance is 3.2177Å between atoms N3 and H6.
picture of 1H-Tetrazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 N3 108.468 C1 N5 N4 105.675
N2 C1 N5 108.487 N2 N3 N4 106.105
N3 N4 N5 111.266
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.954 N2 C1 H6 124.856
N3 N2 H7 120.579 N5 C1 H6 126.657

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