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	hartrees
Energy at 0K	-313.561251
Energy at 298.15K	-313.568433
Nuclear repulsion energy	228.639406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3549	3530	43.70
2	A	3540	3521	27.95
3	A	3448	3429	20.49
4	A	1608	1599	119.79
5	A	1552	1544	120.60
6	A	1421	1413	18.72
7	A	1318	1311	5.70
8	A	1207	1201	12.76
9	A	1086	1080	7.61
10	A	1056	1050	8.20
11	A	1021	1016	18.91
12	A	958	953	8.44
13	A	925	920	18.46
14	A	740	736	57.48
15	A	709	705	1.87
16	A	690	686	5.60
17	A	633	629	212.78
18	A	453	450	65.45
19	A	370	368	4.92
20	A	296	295	4.89
21	A	281	279	39.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-0.042	-0.002
H2	-0.001	2.032	-0.058
N3	0.197	1.038	-0.005
N4	1.508	0.586	0.004
N5	1.427	-0.713	0.008
N6	0.116	-1.149	0.011
H7	-2.459	0.732	0.473
H8	-2.424	-0.907	0.087
N9	-2.011	0.009	-0.088

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1683	1.3603	2.2279	2.1625	1.3343	2.0422	1.9942	1.3852
H2	2.1683		1.0147	2.0912	3.0949	3.1842	2.8306	3.8118	2.8522
N3	1.3603	1.0147		1.3873	2.1400	2.1890	2.7154	3.2652	2.4374
N4	2.2279	2.0912	1.3873		1.3015	2.2247	3.9970	4.2070	3.5673
N5	2.1625	3.0949	2.1400	1.3015		1.3814	4.1711	3.8565	3.5137
N6	1.3343	3.1842	2.1890	2.2247	1.3814		3.2216	2.5527	2.4235
H7	2.0422	2.8306	2.7154	3.9970	4.1711	3.2216		1.6838	1.0188
H8	1.9942	3.8118	3.2652	4.2070	3.8565	2.5527	1.6838		1.0195
N9	1.3852	2.8522	2.4374	3.5673	3.5137	2.4235	1.0188	1.0195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.288	C1	N3	N4	108.364
C1	N6	N5	105.542	C1	N9	H7	115.472
C1	N9	H8	111.137	H2	N3	N4	120.266
N3	C1	N6	108.654	N3	C1	N9	125.190
N3	N4	N5	105.437	N4	N5	N6	112.002
N6	C1	N9	126.024	H7	N9	H8	111.393

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.467
2	H	0.262
3	N	-0.227
4	N	-0.102
5	N	-0.098
6	N	-0.270
7	H	0.246
8	H	0.261
9	N	-0.539

	x	y	z	Total
	-4.859	3.375	0.904	5.985
CHELPG
AIM
ESP

	x	y	z
x	8.561	-0.034	-0.077
y	-0.034	6.732	0.056
z	-0.077	0.056	3.367

<r²>	122.330
(<r²>)^1/2	11.060

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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