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	hartrees
Energy at 0K	-313.540054
Energy at 298.15K	-313.547235
Nuclear repulsion energy	226.434881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3643	61.69
2	A	3709	3565	77.83
3	A	3647	3505	98.17
4	A	1682	1616	371.95
5	A	1636	1573	69.41
6	A	1430	1374	28.05
7	A	1355	1303	6.27
8	A	1197	1151	16.47
9	A	1095	1053	24.10
10	A	1038	998	12.98
11	A	1027	988	2.30
12	A	966	928	3.84
13	A	910	875	23.31
14	A	735	707	2.47
15	A	733	705	5.07
16	A	672	646	111.00
17	A	668	642	79.48
18	A	486	468	280.73
19	A	373	359	3.55
20	A	307	295	5.80
21	A	250	240	72.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.645	-0.035	-0.000
H2	0.006	2.043	-0.001
N3	0.187	1.049	0.000
N4	1.530	0.597	0.000
N5	1.448	-0.723	0.000
N6	0.117	-1.159	0.000
H7	-2.546	0.836	0.003
H8	-2.490	-0.905	-0.000
N9	-2.010	-0.017	-0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1777	1.3668	2.2655	2.2028	1.3573	2.0918	2.0397	1.3655
H2	2.1777		1.0094	2.1003	3.1189	3.2031	2.8233	3.8626	2.8822
N3	1.3668	1.0094		1.4178	2.1755	2.2091	2.7412	3.3141	2.4418
N4	2.2655	2.1003	1.4178		1.3233	2.2542	4.0838	4.2920	3.5936
N5	2.2028	3.1189	2.1755	1.3233		1.4001	4.2879	3.9419	3.5295
N6	1.3573	3.2031	2.2091	2.2542	1.4001		3.3278	2.6194	2.4145
H7	2.0918	2.8233	2.7412	4.0838	4.2879	3.3278		1.7424	1.0076
H8	2.0397	3.8626	3.3141	4.2920	3.9419	2.6194	1.7424		1.0096
N9	1.3655	2.8822	2.4418	3.5936	3.5295	2.4145	1.0076	1.0096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	132.244	C1	N3	N4	108.883
C1	N6	N5	106.040	C1	N9	H7	122.927
C1	N9	H8	117.584	H2	N3	N4	118.873
N3	C1	N6	108.374	N3	C1	N9	126.685
N3	N4	N5	105.006	N4	N5	N6	111.697
N6	C1	N9	124.940	H7	N9	H8	119.489

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

using model chemistry: B3LYP/LANL2DZ

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	0.286
2	H	0.341
3	N	-0.432
4	N	-0.025
5	N	-0.073
6	N	-0.166
7	H	0.327
8	H	0.353
9	N	-0.611

	x	y	z	Total
	-6.139	4.186	0.004	7.430
CHELPG
AIM
ESP

	x	y	z
x	8.370	0.029	0.000
y	0.029	6.583	0.001
z	0.000	0.001	2.862

<r²>	125.020
(<r²>)^1/2	11.181

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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