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	hartrees
Energy at 0K	-96.384452
Energy at 298.15K	-96.391601
HF Energy	-96.384452
Nuclear repulsion energy	47.838198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2957	71.42
2	A₁	3041	2913	113.63
3	A₁	1409	1350	0.00
4	A₁	1364	1307	897.49
5	A₁	964	923	72.17
6	A₂	276	265	0.00
7	E	3184	3050	0.61
7	E	3184	3050	0.63
8	E	2926	2803	3895.18
8	E	2926	2803	3899.99
9	E	1498	1435	205.44
9	E	1498	1435	205.26
10	E	1478	1416	46.84
10	E	1478	1416	46.85
11	E	1250	1197	0.08
11	E	1250	1197	0.09
12	E	887	850	147.69
12	E	887	850	147.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.791
N2	0.000	0.000	0.700
H3	0.000	-1.031	-1.131
H4	-0.893	0.516	-1.131
H5	0.893	0.516	-1.131
H6	0.000	0.969	1.079
H7	-0.839	-0.484	1.079
H8	0.839	-0.484	1.079

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4917	1.0859	1.0859	1.0859	2.1066	2.1066	2.1066
N2	1.4917		2.1020	2.1020	2.1020	1.0402	1.0402	1.0402
H3	1.0859	2.1020		1.7862	1.7862	2.9811	2.4268	2.4268
H4	1.0859	2.1020	1.7862		1.7862	2.4268	2.4268	2.9811
H5	1.0859	2.1020	1.7862	1.7862		2.4268	2.9811	2.4268
H6	2.1066	1.0402	2.9811	2.4268	2.4268		1.6779	1.6779
H7	2.1066	1.0402	2.4268	2.4268	2.9811	1.6779		1.6779
H8	2.1066	1.0402	2.4268	2.9811	2.4268	1.6779	1.6779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.363	C1	N2	H7	111.363
C1	N2	H8	111.363	N2	C1	H3	108.242
N2	C1	H4	108.242	N2	C1	H5	108.242
H3	C1	H4	110.672	H3	C1	H5	110.672
H4	C1	H5	110.672	H6	N2	H7	107.515
H6	N2	H8	107.515	H7	N2	H8	107.515

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

using model chemistry: mPW1PW91/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	-0.250
2	N	-0.096
3	H	0.246
4	H	0.246
5	H	0.246
6	H	-0.131
7	H	-0.131
8	H	-0.131

	x	y	z
x	52.733	0.000	0.000
y	0.000	52.680	-0.020
z	0.000	-0.020	29.895

<r²>	35.362
(<r²>)^1/2	5.947

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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