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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0749 0.2384 0.0000   -0.9820 -0.4979 0.0000
N2 0.0000 1.0613 0.0000   0.2636 -1.0280 0.0000
N3 -1.1322 0.3064 0.0000   1.1728 -0.0156 0.0000
N4 -0.7260 -0.9343 0.0000   0.4712 1.0854 0.0000
N5 0.6443 -1.0162 0.0000   -0.8765 0.8243 0.0000
H6 2.1107 0.5709 0.0000   -1.9027 -1.0773 0.0000
H7 -0.0623 2.0785 0.0000   0.5767 -1.9978 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C1 1.3537 2.2081 2.1491 1.3265 1.0879 2.1631
N2 1.3537 1.3608 2.1236 2.1751 2.1669 1.0191
N3 2.2081 1.3608 1.3055 2.2147 3.2536 2.0700
N4 2.1491 2.1236 1.3055 1.3727 3.2113 3.0850
N5 1.3265 2.1751 2.2147 1.3727 2.1609 3.1743
H6 1.0879 2.1669 3.2536 3.2113 2.1609 2.6447
H7 2.1631 1.0191 2.0700 3.0850 3.1743 2.6447
Maximum atom distance is 3.2536Å 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 108.871 C1 N5 N4 105.525
N2 C1 N5 108.492 N2 N3 N4 105.565
N3 N4 N5 111.547
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H7 130.944 N2 C1 H6 124.764
N3 N2 H7 120.185 N5 C1 H6 126.743

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