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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

HF/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6068 -0.0490 -0.0082   -0.6067 0.0497 -0.0081
H2 -0.0001 1.9764 -0.0667   -0.0025 -1.9764 -0.0669
N3 0.1972 1.0082 -0.0057   0.1959 -1.0085 -0.0058
N4 1.4599 0.5585 0.0055   1.4592 -0.5603 0.0054
N5 1.3939 -0.6775 0.0109   1.3948 0.6758 0.0109
N6 0.1228 -1.1127 0.0081   0.1242 1.1125 0.0082
H7 -2.4031 0.7332 0.4423   -2.4040 -0.7302 0.4422
H8 -2.3968 -0.8817 0.0676   -2.3957 0.8847 0.0678
N9 -1.9680 0.0044 -0.0751   -1.9680 -0.0019 -0.0750
Atom - Atom Distances (Å)
  C1 H2 N3 N4 N5 N6 H7 H8 N9
C1 2.1151 1.3281 2.1541 2.0972 1.2900 2.0103 1.9757 1.3639
H2 2.1151 0.9899 2.0364 2.9987 3.0924 2.7530 3.7324 2.7860
N3 1.3281 0.9899 1.3405 2.0674 2.1223 2.6529 3.2103 2.3876
N4 2.1541 2.0364 1.3405 1.2378 2.1402 3.8915 4.1173 3.4733
N5 2.0972 2.9987 2.0674 1.2378 1.3435 4.0735 3.7967 3.4315
N6 1.2900 3.0924 2.1223 2.1402 1.3435 3.1585 2.5309 2.3720
H7 2.0103 2.7530 2.6529 3.8915 4.0735 3.1585 1.6578 0.9940
H8 1.9757 3.7324 3.2103 4.1173 3.7967 2.5309 1.6578 0.9947
N9 1.3639 2.7860 2.3876 3.4733 3.4315 2.3720 0.9940 0.9947
Maximum atom distance is 4.1173Å 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 107.648 C1 N6 N5 105.548
N3 C1 N6 108.300 N3 C1 N9 124.965
N3 N4 N5 106.550 N4 N5 N6 111.952
N6 C1 N9 126.680
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H2 131.131 C1 N9 H7 116.104
C1 N9 H8 112.852 H2 N3 N4 121.084
H7 N9 H8 112.940

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