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	hartrees
Energy at 0K	-313.686279
Energy at 298.15K	-313.693636
Nuclear repulsion energy	231.205694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3546	58.84
2	A	3656	3533	26.37
3	A	3563	3443	23.94
4	A	1703	1645	161.42
5	A	1628	1573	146.11
6	A	1492	1441	27.55
7	A	1409	1361	16.24
8	A	1302	1258	12.60
9	A	1142	1104	9.17
10	A	1107	1069	14.59
11	A	1074	1038	13.57
12	A	1019	984	9.73
13	A	997	963	18.55
14	A	763	738	48.74
15	A	737	712	1.71
16	A	720	695	4.94
17	A	648	626	283.62
18	A	516	499	81.85
19	A	386	373	7.35
20	A	308	298	5.33
21	A	273	264	52.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.623	-0.042	-0.003
H2	0.009	2.013	-0.072
N3	0.201	1.027	-0.005
N4	1.491	0.574	0.004
N5	1.412	-0.704	0.009
N6	0.117	-1.133	0.012
H7	-2.446	0.716	0.484
H8	-2.413	-0.900	0.038
N9	-1.994	0.011	-0.081

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1513	1.3499	2.2018	2.1391	1.3176	2.0339	1.9860	1.3745
H2	2.1513		1.0070	2.0679	3.0589	3.1490	2.8318	3.7902	2.8316
N3	1.3499	1.0070		1.3673	2.1121	2.1616	2.7104	3.2484	2.4201
N4	2.2018	2.0679	1.3673		1.2800	2.1914	3.9692	4.1735	3.5312
N5	2.1391	3.0589	2.1121	1.2800		1.3642	4.1380	3.8298	3.4808
N6	1.3176	3.1490	2.1616	2.1914	1.3642		3.1949	2.5405	2.4023
H7	2.0339	2.8318	2.7104	3.9692	4.1380	3.1949		1.6766	1.0100
H8	1.9860	3.7902	3.2484	4.1735	3.8298	2.5405	1.6766		1.0104
N9	1.3745	2.8316	2.4201	3.5312	3.4808	2.4023	1.0100	1.0104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.225	C1	N3	N4	108.250
C1	N6	N5	105.796	C1	N9	H7	116.242
C1	N9	H8	111.854	H2	N3	N4	120.376
N3	C1	N6	108.257	N3	C1	N9	125.314
N3	N4	N5	105.794	N4	N5	N6	111.900
N6	C1	N9	126.330	H7	N9	H8	112.167

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	0.638	0.692
2	H	0.366	0.267
3	N	-0.508	-0.052
4	N	-0.022	-0.274
5	N	-0.089	-0.042
6	N	-0.294	-0.452
7	H	0.339	0.355
8	H	0.359	0.397
9	N	-0.788	-0.891

	x	y	z	Total
	-5.014	3.586	0.971	6.240
CHELPG
AIM
ESP	-4.848	3.493	1.110	6.078

	x	y	z
x	7.996	-0.030	-0.043
y	-0.030	6.445	0.058
z	-0.043	0.058	3.163

<r²>	120.629
(<r²>)^1/2	10.983

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

using model chemistry: B3LYP/6-311G*

States and conformations

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