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	hartrees
Energy at 0K	-313.729959
Energy at 298.15K	-313.737284
Nuclear repulsion energy	231.735321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3543	46.96
2	A	3657	3537	76.58
3	A	3567	3449	40.48
4	A	1662	1607	234.41
5	A	1610	1556	87.19
6	A	1484	1435	27.87
7	A	1397	1351	17.26
8	A	1291	1248	7.02
9	A	1136	1099	9.92
10	A	1093	1057	14.35
11	A	1067	1032	11.27
12	A	1017	984	8.44
13	A	997	964	19.12
14	A	758	733	13.41
15	A	737	713	1.03
16	A	721	697	2.63
17	A	597	577	257.65
18	A	490	474	66.36
19	A	389	376	4.90
20	A	308	298	5.47
21	A	276	267	41.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.621	-0.043	-0.003
H2	0.003	2.010	-0.057
N3	0.198	1.025	-0.005
N4	1.486	0.574	0.004
N5	1.410	-0.700	0.008
N6	0.120	-1.131	0.009
H7	-2.447	0.747	0.425
H8	-2.419	-0.897	0.071
N9	-1.988	0.003	-0.077

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1463	1.3456	2.1954	2.1348	1.3158	2.0352	1.9923	1.3698
H2	2.1463		1.0059	2.0653	3.0549	3.1436	2.7981	3.7859	2.8268
N3	1.3456	1.0059		1.3645	2.1084	2.1568	2.6943	3.2480	2.4140
N4	2.1954	2.0653	1.3645		1.2770	2.1850	3.9593	4.1738	3.5215
N5	2.1348	3.0549	2.1084	1.2770		1.3605	4.1409	3.8350	3.4712
N6	1.3158	3.1436	2.1568	2.1850	1.3605		3.2071	2.5503	2.3945
H7	2.0352	2.7981	2.6943	3.9593	4.1409	3.2071		1.6817	1.0078
H8	1.9923	3.7859	3.2480	4.1738	3.8350	2.5503	1.6817		1.0090
N9	1.3698	2.8268	2.4140	3.5215	3.4712	2.3945	1.0078	1.0090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.234	C1	N3	N4	108.213
C1	N6	N5	105.808	C1	N9	H7	116.921
C1	N9	H8	112.884	H2	N3	N4	120.471
N3	C1	N6	108.268	N3	C1	N9	125.495
N3	N4	N5	105.872	N4	N5	N6	111.838
N6	C1	N9	126.144	H7	N9	H8	112.995

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	1.684
2	H	0.192
3	N	-0.503
4	N	-0.169
5	N	-0.196
6	N	-0.628
7	H	0.221
8	H	0.234
9	N	-0.835

	x	y	z	Total
	-5.051	3.605	0.824	6.260
CHELPG
AIM
ESP

	x	y	z
x	9.354	0.015	0.026
y	0.015	7.642	-0.006
z	0.026	-0.006	4.824

<r²>	120.583
(<r²>)^1/2	10.981

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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