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Geometry for CH3N5 (5-Aminotetrazole) 1A C1

1910171554
InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6) INChIKey=ULRPISSMEBPJLN-UHFFFAOYSA-N

PBEPBE/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6293 -0.0388 0.0009   0.6294 -0.0355 -0.0073
H2 0.0083 2.0326 -0.0597   -0.0184 2.0323 0.0665
N3 0.2023 1.0356 -0.0060   -0.2077 1.0344 0.0115
N4 1.5015 0.5825 0.0037   -1.5045 0.5746 0.0133
N5 1.4182 -0.7136 0.0073   -1.4144 -0.7211 0.0046
N6 0.1195 -1.1440 0.0119   -0.1136 -1.1445 -0.0145
H7 -2.4693 0.7353 0.4575   2.4607 0.7499 -0.4798
H8 -2.4256 -0.9109 0.0554   2.4296 -0.8979 -0.0829
N9 -2.0040 0.0075 -0.0823   2.0047 0.0178 0.0622
Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 N6 H7 H8 N9
C1 2.1682 1.3587 2.2195 2.1558 1.3349 2.0478 1.9975 1.3780
H2 2.1682 1.0171 2.0823 3.0877 3.1793 2.8441 3.8211 2.8550
N3 1.3587 1.0171 1.3759 2.1303 2.1812 2.7281 3.2708 2.4353
N4 2.2195 2.0823 1.3759 1.2988 2.2115 3.9995 4.2017 3.5534
N5 2.1558 3.0877 2.1303 1.2988 1.3682 4.1731 3.8491 3.4985
N6 1.3349 3.1793 2.1812 2.2115 1.3682 3.2299 2.5561 2.4175
H7 2.0478 2.8441 2.7281 3.9995 4.1731 3.2299 1.6951 1.0186
H8 1.9975 3.8211 3.2708 4.2017 3.8491 2.5561 1.6951 1.0198
N9 1.3780 2.8550 2.4353 3.5534 3.4985 2.4175 1.0186 1.0198
Maximum atom distance is 4.2017Å between atoms N4 and H8.
picture of 5-Aminotetrazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 N4 108.514 C1 N6 N5 105.783
N3 C1 N6 108.141 N3 C1 N9 125.712
N3 N4 N5 105.549 N4 N5 N6 112.011
N6 C1 N9 126.008
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H2 131.196 C1 N9 H7 116.596
C1 N9 H8 111.957 H2 N3 N4 120.214
H7 N9 H8 112.522

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