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	hartrees
Energy at 0K	-311.990858
Energy at 298.15K	-311.998172
Nuclear repulsion energy	232.447442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3558	52.68
2	A	3583	3526	73.75
3	A	3509	3453	51.24
4	A	1669	1642	276.01
5	A	1545	1521	12.62
6	A	1472	1448	20.41
7	A	1377	1355	7.78
8	A	1266	1245	15.90
9	A	1177	1158	10.07
10	A	1079	1062	7.41
11	A	1046	1030	20.44
12	A	1037	1020	5.35
13	A	1019	1002	8.28
14	A	746	734	10.13
15	A	738	726	0.69
16	A	718	707	2.47
17	A	568	559	289.92
18	A	522	514	45.68
19	A	373	368	3.64
20	A	309	304	4.77
21	A	286	282	46.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.622	-0.037	-0.003
H2	0.014	2.019	-0.047
N3	0.203	1.022	-0.008
N4	1.479	0.575	0.005
N5	1.397	-0.706	0.008
N6	0.121	-1.128	0.010
H7	-2.452	0.753	0.419
H8	-2.396	-0.912	0.072
N9	-1.976	0.004	-0.076

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1526	1.3424	2.1885	2.1273	1.3205	2.0369	1.9797	1.3562
H2	2.1526		1.0159	2.0585	3.0568	3.1500	2.8109	3.7970	2.8326
N3	1.3424	1.0159		1.3523	2.1004	2.1520	2.7026	3.2411	2.4063
N4	2.1885	2.0585	1.3523		1.2834	2.1785	3.9568	4.1513	3.5029
N5	2.1273	3.0568	2.1004	1.2834		1.3443	4.1364	3.7990	3.4477
N6	1.3205	3.1500	2.1520	2.1785	1.3443		3.2131	2.5266	2.3841
H7	2.0369	2.8109	2.7026	3.9568	4.1364	3.2131		1.7021	1.0163
H8	1.9797	3.7970	3.2411	4.1513	3.7990	2.5266	1.7021		1.0185
N9	1.3562	2.8326	2.4063	3.5029	3.4477	2.3841	1.0163	1.0185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.282	C1	N3	N4	108.614
C1	N6	N5	105.926	C1	N9	H7	117.594
C1	N9	H8	112.165	H2	N3	N4	120.071
N3	C1	N6	107.827	N3	C1	N9	126.166
N3	N4	N5	105.647	N4	N5	N6	111.983
N6	C1	N9	125.909	H7	N9	H8	113.542

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

using model chemistry: LSDA/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	0.392
2	H	0.309
3	N	-0.258
4	N	-0.095
5	N	-0.103
6	N	-0.242
7	H	0.292
8	H	0.306
9	N	-0.601

	x	y	z	Total
	-5.181	3.549	0.840	6.336
CHELPG
AIM
ESP

	x	y	z
x	8.349	-0.016	-0.053
y	-0.016	6.532	0.051
z	-0.053	0.051	3.330

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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