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	hartrees
Energy at 0K	-310.214084
Energy at 298.15K	-310.221226
Nuclear repulsion energy	227.415565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3553	69.57
2	A	3524	3460	62.58
3	A	3499	3436	94.14
4	A	1672	1642	353.28
5	A	1605	1576	4.00
6	A	1381	1356	25.30
7	A	1278	1255	6.79
8	A	1077	1058	21.75
9	A	1067	1048	6.22
10	A	1012	994	0.08
11	A	1001	983	22.04
12	A	927	910	13.10
13	A	824	809	15.55
14	A	759	745	36.33
15	A	733	719	0.25
16	A	658	646	0.79
17	A	571	560	298.56
18	A	519	510	167.95
19	A	364	358	4.50
20	A	310	304	9.69
21	A	288	283	43.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.638	-0.030	-0.000
H2	-0.017	2.053	-0.002
N3	0.177	1.052	0.000
N4	1.530	0.593	0.000
N5	1.434	-0.727	-0.000
N6	0.099	-1.157	0.000
H7	-2.530	0.839	0.001
H8	-2.453	-0.920	0.001
N9	-1.979	-0.016	-0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1743	1.3546	2.2552	2.1854	1.3456	2.0826	2.0221	1.3412
H2	2.1743		1.0202	2.1269	3.1362	3.2122	2.7913	3.8442	2.8517
N3	1.3546	1.0202		1.4282	2.1780	2.2099	2.7155	3.2875	2.4059
N4	2.2552	2.1269	1.4282		1.3239	2.2607	4.0672	4.2609	3.5610
N5	2.1854	3.1362	2.1780	1.3239		1.4026	4.2619	3.8920	3.4858
N6	1.3456	3.2122	2.2099	2.2607	1.4026		3.3003	2.5630	2.3698
H7	2.0826	2.7913	2.7155	4.0672	4.2619	3.3003		1.7604	1.0173
H8	2.0221	3.8442	3.2875	4.2609	3.8920	2.5630	1.7604		1.0209
N9	1.3412	2.8517	2.4059	3.5610	3.4858	2.3698	1.0173	1.0209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	132.068	C1	N3	N4	108.247
C1	N6	N5	105.333	C1	N9	H7	123.422
C1	N9	H8	117.106	H2	N3	N4	119.685
N3	C1	N6	109.858	N3	C1	N9	126.366
N3	N4	N5	104.570	N4	N5	N6	111.992
N6	C1	N9	123.775	H7	N9	H8	119.471

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)

using model chemistry: LSDA/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.797
2	H	0.356
3	N	-0.558
4	N	-0.057
5	N	-0.093
6	N	-0.362
7	H	0.332
8	H	0.356
9	N	-0.771

	x	y	z	Total
	-6.071	3.925	0.001	7.230
CHELPG
AIM
ESP

	x	y	z
x	7.566	0.016	0.000
y	0.016	5.779	-0.000
z	0.000	-0.000	1.791

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3N5 (5-Aminotetrazole)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)