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	hartrees
Energy at 0K	-313.544647
Energy at 298.15K	-313.552037
Nuclear repulsion energy	232.145727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3548	45.28
2	A	3722	3542	83.27
3	A	3618	3443	39.56
4	A	1704	1621	284.34
5	A	1636	1557	20.05
6	A	1526	1452	27.89
7	A	1437	1367	15.53
8	A	1334	1269	10.94
9	A	1184	1127	11.44
10	A	1122	1068	10.39
11	A	1088	1035	6.94
12	A	1067	1015	30.46
13	A	1041	991	1.11
14	A	763	726	36.58
15	A	748	711	0.54
16	A	731	695	4.27
17	A	639	608	297.77
18	A	522	497	77.57
19	A	390	371	7.31
20	A	313	298	4.83
21	A	268	255	51.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.621	-0.041	-0.004
H2	0.006	2.007	-0.067
N3	0.202	1.022	-0.007
N4	1.482	0.575	0.005
N5	1.403	-0.702	0.010
N6	0.121	-1.131	0.011
H7	-2.435	0.717	0.481
H8	-2.400	-0.902	0.044
N9	-1.986	0.010	-0.080

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1431	1.3448	2.1911	2.1292	1.3177	2.0255	1.9769	1.3686
H2	2.1431		1.0058	2.0578	3.0488	3.1407	2.8147	3.7765	2.8207
N3	1.3448	1.0058		1.3559	2.1013	2.1545	2.6992	3.2365	2.4121
N4	2.1911	2.0578	1.3559		1.2789	2.1820	3.9482	4.1534	3.5149
N5	2.1292	3.0488	2.1013	1.2789		1.3525	4.1193	3.8088	3.4649
N6	1.3177	3.1407	2.1545	2.1820	1.3525		3.1886	2.5313	2.3978
H7	2.0255	2.8147	2.6992	3.9482	4.1193	3.1886		1.6773	1.0083
H8	1.9769	3.7765	3.2365	4.1534	3.8088	2.5313	1.6773		1.0091
N9	1.3686	2.8207	2.4121	3.5149	3.4649	2.3978	1.0083	1.0091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.946	C1	N3	N4	108.450
C1	N6	N5	105.752	C1	N9	H7	116.065
C1	N9	H8	111.594	H2	N3	N4	120.500
N3	C1	N6	108.032	N3	C1	N9	125.483
N3	N4	N5	105.755	N4	N5	N6	112.008
N6	C1	N9	126.390	H7	N9	H8	112.491

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

using model chemistry: mPW1PW91/6-31G**

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	0.752
2	H	0.312
3	N	-0.450
4	N	-0.053
5	N	-0.085
6	N	-0.401
7	H	0.294
8	H	0.315
9	N	-0.683

	x	y	z	Total
	-5.039	3.574	0.989	6.256
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	119.455
(<r²>)^1/2	10.930

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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