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	hartrees
Energy at 0K	-313.303935
Energy at 298.15K	-313.311110
Nuclear repulsion energy	229.424410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3558	42.82
2	A	3577	3537	61.45
3	A	3492	3452	33.03
4	A	1623	1604	255.16
5	A	1568	1550	51.30
6	A	1440	1424	25.11
7	A	1339	1323	9.83
8	A	1235	1221	14.77
9	A	1111	1099	12.82
10	A	1064	1052	8.80
11	A	1030	1019	13.65
12	A	985	973	8.81
13	A	976	965	14.74
14	A	721	713	11.41
15	A	710	701	6.27
16	A	689	681	4.47
17	A	605	598	274.93
18	A	467	462	70.71
19	A	373	369	6.53
20	A	295	292	4.03
21	A	266	263	46.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-0.039	0.001
H2	0.008	2.033	-0.060
N3	0.202	1.036	-0.006
N4	1.501	0.583	0.004
N5	1.418	-0.714	0.007
N6	0.119	-1.144	0.012
H7	-2.469	0.735	0.457
H8	-2.426	-0.911	0.055
N9	-2.004	0.008	-0.082

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1682	1.3587	2.2195	2.1558	1.3349	2.0478	1.9975	1.3780
H2	2.1682		1.0171	2.0823	3.0877	3.1793	2.8441	3.8211	2.8550
N3	1.3587	1.0171		1.3759	2.1303	2.1812	2.7281	3.2708	2.4353
N4	2.2195	2.0823	1.3759		1.2988	2.2115	3.9995	4.2017	3.5534
N5	2.1558	3.0877	2.1303	1.2988		1.3682	4.1731	3.8491	3.4985
N6	1.3349	3.1793	2.1812	2.2115	1.3682		3.2299	2.5561	2.4175
H7	2.0478	2.8441	2.7281	3.9995	4.1731	3.2299		1.6951	1.0186
H8	1.9975	3.8211	3.2708	4.2017	3.8491	2.5561	1.6951		1.0198
N9	1.3780	2.8550	2.4353	3.5534	3.4985	2.4175	1.0186	1.0198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.196	C1	N3	N4	108.514
C1	N6	N5	105.783	C1	N9	H7	116.596
C1	N9	H8	111.957	H2	N3	N4	120.214
N3	C1	N6	108.141	N3	C1	N9	125.712
N3	N4	N5	105.549	N4	N5	N6	112.011
N6	C1	N9	126.008	H7	N9	H8	112.522

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

using model chemistry: PBEPBE/6-31+G**

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	0.279
2	H	0.324
3	N	-0.318
4	N	-0.047
5	N	-0.099
6	N	-0.218
7	H	0.304
8	H	0.331
9	N	-0.557

	x	y	z	Total
	-5.192	3.626	0.912	6.399
CHELPG
AIM
ESP

	x	y	z
x	9.622	0.020	0.040
y	0.020	7.756	-0.010
z	0.040	-0.010	4.656

<r²>	122.553
(<r²>)^1/2	11.070

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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