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	hartrees
Energy at 0K	-96.279170
Energy at 298.15K	-96.286246
HF Energy	-96.279170
Nuclear repulsion energy	47.336691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2961	94.93
2	A₁	2865	2833	43.07
3	A₁	1341	1326	7.47
4	A₁	1290	1276	715.68
5	A₁	901	891	67.67
6	A₂	265	262	0.00
7	E	3088	3053	1.58
7	E	3088	3053	1.58
8	E	2722	2691	2805.30
8	E	2722	2691	2805.25
9	E	1431	1415	24.80
9	E	1431	1415	24.80
10	E	1401	1385	78.00
10	E	1401	1385	77.99
11	E	1195	1182	3.62
11	E	1195	1182	3.61
12	E	855	846	86.13
12	E	855	846	86.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.800
N2	0.000	0.000	0.708
H3	0.000	-1.041	-1.138
H4	-0.902	0.521	-1.138
H5	0.902	0.521	-1.138
H6	0.000	0.985	1.086
H7	-0.853	-0.492	1.086
H8	0.853	-0.492	1.086

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5074	1.0948	1.0948	1.0948	2.1275	2.1275	2.1275
N2	1.5074		2.1190	2.1190	2.1190	1.0550	1.0550	1.0550
H3	1.0948	2.1190		1.8035	1.8035	3.0085	2.4444	2.4444
H4	1.0948	2.1190	1.8035		1.8035	2.4444	2.4444	3.0085
H5	1.0948	2.1190	1.8035	1.8035		2.4444	3.0085	2.4444
H6	2.1275	1.0550	3.0085	2.4444	2.4444		1.7057	1.7057
H7	2.1275	1.0550	2.4444	2.4444	3.0085	1.7057		1.7057
H8	2.1275	1.0550	2.4444	3.0085	2.4444	1.7057	1.7057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.023	C1	N2	H7	111.023
C1	N2	H8	111.023	N2	C1	H3	107.990
N2	C1	H4	107.990	N2	C1	H5	107.990
H3	C1	H4	110.911	H3	C1	H5	110.911
H4	C1	H5	110.911	H6	N2	H7	107.876
H6	N2	H8	107.876	H7	N2	H8	107.876

All results from a given calculation for CH₃NH₃ (methyl ammonium radical)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.405
2	N	0.040
3	H	0.255
4	H	0.255
5	H	0.255
6	H	-0.133
7	H	-0.133
8	H	-0.133

	x	y	z
x	45.071	0.000	0.000
y	0.000	45.069	-0.006
z	0.000	-0.006	27.650

<r²>	35.536
(<r²>)^1/2	5.961

All results from a given calculation for CH3NH3 (methyl ammonium radical)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NH₃ (methyl ammonium radical)