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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0763 0.2415 0.0000   -0.9746 -0.5165 0.0000
N2 0.0000 1.0667 0.0000   0.2810 -1.0290 0.0000
N3 -1.1383 0.3021 0.0000   1.1777 0.0085 0.0000
N4 -0.7293 -0.9396 0.0000   0.4560 1.0986 0.0000
N5 0.6534 -1.0160 0.0000   -0.8980 0.8080 0.0000
H6 2.1064 0.5789 0.0000   -1.8795 -1.1133 0.0000
H7 -0.0642 2.0806 0.0000   0.6101 -1.9902 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3562 2.2154 2.1576 1.3268 1.0840 2.1640
N2 1.3562 1.3713 2.1348 2.1828 2.1621 1.0160
N3 2.2154 1.3713 1.3074 2.2244 3.2565 2.0777
N4 2.1576 2.1348 1.3074 1.3849 3.2167 3.0926
N5 1.3268 2.1828 2.2244 1.3849 2.1575 3.1787
H6 1.0840 2.1621 3.2565 3.2167 2.1575 2.6395
H7 2.1640 1.0160 2.0777 3.0926 3.1787 2.6395
Maximum atom distance is 3.2565Å 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 108.636 C1 N5 N4 105.423
N2 C1 N5 108.891 N2 N3 N4 105.656
N3 N4 N5 111.394
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.100 N2 C1 H6 124.391
N3 N2 H7 120.264 N5 C1 H6 126.717

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