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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

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6204 -0.0419 -0.0040   -0.6204 0.0427 -0.0040
H2 0.0051 2.0096 -0.0599   0.0024 -2.0097 -0.0599
N3 0.2024 1.0227 -0.0077   0.2010 -1.0229 -0.0077
N4 1.4810 0.5763 0.0049   1.4802 -0.5783 0.0048
N5 1.4060 -0.7014 0.0097   1.4070 0.6995 0.0097
N6 0.1226 -1.1320 0.0107   0.1241 1.1318 0.0108
H7 -2.4357 0.7232 0.4761   -2.4367 -0.7199 0.4761
H8 -2.4073 -0.9014 0.0579   -2.4060 0.9046 0.0580
N9 -1.9891 0.0088 -0.0819   -1.9891 -0.0061 -0.0819
Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 N6 H7 H8 N9
C1 2.1455 1.3455 2.1904 2.1311 1.3193 2.0276 1.9838 1.3718
H2 2.1455 1.0079 2.0584 3.0524 3.1446 2.8107 3.7825 2.8250
N3 1.3455 1.0079 1.3543 2.1027 2.1562 2.6988 3.2429 2.4158
N4 2.1904 2.0584 1.3543 1.2799 2.1825 3.9476 4.1598 3.5172
N5 2.1311 3.0524 2.1027 1.2799 1.3537 4.1238 3.8188 3.4698
N6 1.3193 3.1446 2.1562 2.1825 1.3537 3.1942 2.5408 2.4019
H7 2.0276 2.8107 2.6988 3.9476 4.1238 3.1942 1.6777 1.0106
H8 1.9838 3.7825 3.2429 4.1598 3.8188 2.5408 1.6777 1.0113
N9 1.3718 2.8250 2.4158 3.5172 3.4698 2.4019 1.0106 1.0113
Maximum atom distance is 4.1598Å 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 108.453 C1 N6 N5 105.732
N3 C1 N6 108.020 N3 C1 N9 125.505
N3 N4 N5 105.891 N4 N5 N6 111.902
N6 C1 N9 126.373
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H2 130.938 C1 N9 H7 115.830
C1 N9 H8 111.806 H2 N3 N4 120.535
H7 N9 H8 112.152

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