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	hartrees
Energy at 0K	-313.320824
Energy at 298.15K	-313.328190
HF Energy	-313.320824
Nuclear repulsion energy	232.126543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3554	53.36
2	A	3707	3540	89.46
3	A	3612	3448	44.67
4	A	1697	1620	320.99
5	A	1630	1556	21.43
6	A	1520	1452	30.59
7	A	1435	1370	19.23
8	A	1330	1270	8.84
9	A	1184	1131	15.32
10	A	1116	1065	8.64
11	A	1085	1036	6.87
12	A	1069	1020	29.91
13	A	1037	991	0.81
14	A	754	720	16.42
15	A	747	713	1.29
16	A	725	693	3.33
17	A	621	593	294.30
18	A	519	495	72.04
19	A	390	372	6.98
20	A	312	297	4.44
21	A	261	250	48.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	-0.030	-0.032
H2	-0.012	1.949	-0.057
N3	0.230	0.991	-0.028
N4	1.448	0.573	0.014
N5	1.373	-0.701	0.028
N6	0.138	-1.103	0.004
H7	-2.357	0.532	0.733
H8	-2.361	-0.906	-0.052
N9	-1.991	0.041	-0.080

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.0672	1.3210	2.1442	2.0940	1.3082	1.9890	1.9592	1.3845
H2	2.0672		0.9887	2.0081	2.9916	3.0567	2.8522	3.6978	2.7496
N3	1.3210	0.9887		1.2893	2.0431	2.0964	2.7353	3.2112	2.4159
N4	2.1442	2.0081	1.2893		1.2757	2.1274	3.8730	4.0868	3.4814
N5	2.0940	2.9916	2.0431	1.2757		1.2999	3.9919	3.7410	3.4469
N6	1.3082	3.0567	2.0964	2.1274	1.2999		3.0706	2.5069	2.4179
H7	1.9890	2.8522	2.7353	3.8730	3.9919	3.0706		1.6389	1.0185
H8	1.9592	3.6978	3.2112	4.0868	3.7410	2.5069	1.6389		1.0171
N9	1.3845	2.7496	2.4159	3.4814	3.4469	2.4179	1.0185	1.0171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	126.426	C1	N3	N4	110.453
C1	N6	N5	106.813	C1	N9	H7	110.808
C1	N9	H8	108.354	H2	N3	N4	123.121
N3	C1	N6	105.758	N3	C1	N9	126.481
N3	N4	N5	105.601	N4	N5	N6	111.373
N6	C1	N9	127.756	H7	N9	H8	107.243

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

using model chemistry: HSEh1PBE/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	0.346
2	H	0.341
3	N	-0.352
4	N	-0.051
5	N	-0.084
6	N	-0.255
7	H	0.311
8	H	0.339
9	N	-0.596

	x	y	z	Total
	-5.171	3.705	0.916	6.427
CHELPG
AIM
ESP

	x	y	z
x	8.834	0.007	0.035
y	0.007	7.246	-0.003
z	0.035	-0.003	4.413

<r²>	120.219
(<r²>)^1/2	10.964

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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