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 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

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0702 0.2371 0.0000   0.8548 0.6863 0.0000
N2 0.0000 1.0569 0.0000   -0.4677 0.9477 0.0000
N3 -1.1247 0.3016 0.0000   -1.1420 -0.2273 0.0000
N4 -0.7252 -0.9288 0.0000   -0.2393 -1.1539 0.0000
N5 0.6415 -1.0090 0.0000   1.0218 -0.6209 0.0000
H6 2.0981 0.5673 0.0000   1.6304 1.4372 0.0000
H7 -0.0602 2.0652 0.0000   -0.9679 1.8253 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3481 2.1959 2.1408 1.3178 1.0796 2.1493
N2 1.3481 1.3548 2.1140 2.1631 2.1545 1.0101
N3 2.1959 1.3548 1.2937 2.1993 3.2337 2.0599
N4 2.1408 2.1140 1.2937 1.3691 3.1952 3.0670
N5 1.3178 2.1631 2.1993 1.3691 2.1462 3.1532
H6 1.0796 2.1545 3.2337 3.1952 2.1462 2.6271
H7 2.1493 1.0101 2.0599 3.0670 3.1532 2.6271
Maximum atom distance is 3.2337Å 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 108.383 C1 N5 N4 105.878
N2 C1 N5 108.129 N2 N3 N4 106.409
N3 N4 N5 111.202
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.993 N2 C1 H6 124.939
N3 N2 H7 120.625 N5 C1 H6 126.931

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