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	hartrees
Energy at 0K	-96.416542
Energy at 298.15K	-96.423676
HF Energy	-96.416542
Nuclear repulsion energy	47.604113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	2964	71.64
2	A₁	2988	2891	40.58
3	A₁	1406	1360	0.10
4	A₁	1368	1324	585.52
5	A₁	918	888	53.88
6	A₂	273	264	0.00
7	E	3153	3051	0.01
7	E	3153	3051	0.01
8	E	2878	2785	2458.74
8	E	2878	2785	2459.08
9	E	1497	1448	83.61
9	E	1497	1448	83.61
10	E	1476	1428	27.17
10	E	1476	1428	27.18
11	E	1244	1204	1.59
11	E	1244	1204	1.58
12	E	888	859	72.93
12	E	888	859	72.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.799
N2	0.000	0.000	0.706
H3	0.000	-1.033	-1.135
H4	-0.894	0.516	-1.135
H5	0.894	0.516	-1.135
H6	0.000	0.973	1.084
H7	-0.843	-0.487	1.084
H8	0.843	-0.487	1.084

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5051	1.0860	1.0860	1.0860	2.1195	2.1195	2.1195
N2	1.5051		2.1113	2.1113	2.1113	1.0439	1.0439	1.0439
H3	1.0860	2.1113		1.7883	1.7883	2.9914	2.4360	2.4360
H4	1.0860	2.1113	1.7883		1.7883	2.4360	2.4360	2.9914
H5	1.0860	2.1113	1.7883	1.7883		2.4360	2.9914	2.4360
H6	2.1195	1.0439	2.9914	2.4360	2.4360		1.6856	1.6856
H7	2.1195	1.0439	2.4360	2.4360	2.9914	1.6856		1.6856
H8	2.1195	1.0439	2.4360	2.9914	2.4360	1.6856	1.6856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.212	C1	N2	H7	111.212
C1	N2	H8	111.212	N2	C1	H3	108.053
N2	C1	H4	108.053	N2	C1	H5	108.053
H3	C1	H4	110.851	H3	C1	H5	110.851
H4	C1	H5	110.851	H6	N2	H7	107.676
H6	N2	H8	107.676	H7	N2	H8	107.676

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

using model chemistry: B3LYPultrafine/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	-0.447
2	N	0.020
3	H	0.260
4	H	0.260
5	H	0.260
6	H	-0.118
7	H	-0.118
8	H	-0.118

	x	y	z
x	42.980	0.000	0.000
y	0.000	42.975	-0.002
z	0.000	-0.002	26.538

<r²>	35.474
(<r²>)^1/2	5.956

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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