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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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0650 0.2303 0.0000   -1.0562 -0.2675 0.0000
N2 0.0000 1.0526 0.0000   0.0370 -1.0520 0.0000
N3 -1.1104 0.3011 0.0000   1.1203 -0.2619 0.0000
N4 -0.7237 -0.9177 0.0000   0.6910 0.9426 0.0000
N5 0.6301 -1.0068 0.0000   -0.6651 0.9840 0.0000
H6 2.0984 0.5540 0.0000   -2.0776 -0.6274 0.0000
H7 -0.0600 2.0598 0.0000   0.1324 -2.0564 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3455 2.1765 2.1253 1.3113 1.0829 2.1477
N2 1.3455 1.3408 2.0991 2.1536 2.1568 1.0089
N3 2.1765 1.3408 1.2787 2.1771 3.2187 2.0484
N4 2.1253 2.0991 1.2787 1.3567 3.1828 3.0506
N5 1.3113 2.1536 2.1771 1.3567 2.1429 3.1432
H6 1.0829 2.1568 3.2187 3.1828 2.1429 2.6317
H7 2.1477 1.0089 2.0484 3.0506 3.1432 2.6317
Maximum atom distance is 3.2187Å 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 108.233 C1 N5 N4 105.606
N2 C1 N5 108.307 N2 N3 N4 106.489
N3 N4 N5 111.365
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 131.087 N2 C1 H6 124.930
N3 N2 H7 120.679 N5 C1 H6 126.763

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