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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

MP2/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6074 -0.0317 -0.0316   -0.6075 -0.0355 -0.0256
H2 -0.0180 1.9467 -0.0566   -0.0313 1.9468 -0.0450
N3 0.2272 0.9911 -0.0280   0.2204 0.9927 -0.0245
N4 1.4465 0.5780 0.0138   1.4427 0.5874 0.0024
N5 1.3748 -0.7018 0.0277   1.3796 -0.6929 0.0095
N6 0.1380 -1.1061 0.0046   0.1452 -1.1052 -0.0033
H7 -2.3485 0.5311 0.7360   -2.3443 0.5113 0.7630
H8 -2.3607 -0.9048 -0.0513   -2.3552 -0.9200 -0.0325
N9 -1.9905 0.0413 -0.0807   -1.9914 0.0286 -0.0602
Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 N6 H7 H8 N9
C1 2.0645 1.3201 2.1430 2.0933 1.3082 1.9843 1.9588 1.3858
H2 2.0645 0.9869 2.0057 2.9936 3.0574 2.8396 3.6905 2.7426
N3 1.3201 0.9869 1.2881 2.0460 2.0994 2.7257 3.2082 2.4131
N4 2.1430 2.0057 1.2881 1.2819 2.1327 3.8634 4.0863 3.4799
N5 2.0933 2.9936 2.0460 1.2819 1.3014 3.9856 3.7419 3.4480
N6 1.3082 3.0574 2.0994 2.1327 1.3014 3.0656 2.5074 2.4195
H7 1.9843 2.8396 2.7257 3.8634 3.9856 3.0656 1.6376 1.0174
H8 1.9588 3.6905 3.2082 4.0863 3.7419 2.5074 1.6376 1.0164
N9 1.3858 2.7426 2.4131 3.4799 3.4480 2.4195 1.0174 1.0164
Maximum atom distance is 4.0863Å 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 110.489 C1 N6 N5 106.669
N3 C1 N6 106.024 N3 C1 N9 126.174
N3 N4 N5 105.525 N4 N5 N6 111.291
N6 C1 N9 127.798
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H2 126.375 C1 N9 H7 110.374
C1 N9 H8 108.272 H2 N3 N4 123.136
H7 N9 H8 107.257

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