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	hartrees
Energy at 0K	-96.203459
Energy at 298.15K
HF Energy	-96.203459
Nuclear repulsion energy	46.664470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2977	2947	76.51
2	A₁	2392	2368	106.29
3	A₁	1243	1230	149.94
4	A₁	1069	1058	5.85
5	A₁	805	797	18.68
6	A₂	262	260	0.00
7	E	3080	3048	18.83
7	E	3080	3048	18.83
8	E	1617	1600	1839.25
8	E	1617	1600	1839.33
9	E	1403	1388	68.90
9	E	1403	1388	68.89
10	E	1164	1152	21.23
10	E	1164	1152	21.23
11	E	827	818	40.17
11	E	827	818	40.17
12	E	165i	163i	2018.60
12	E	165i	163i	2018.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.800
N2	0.000	0.000	0.717
H3	0.000	-1.050	-1.125
H4	-0.909	0.525	-1.125
H5	0.909	0.525	-1.125
H6	0.000	1.054	1.051
H7	-0.912	-0.527	1.051
H8	0.912	-0.527	1.051

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5170	1.0995	1.0995	1.0995	2.1291	2.1291	2.1291
N2	1.5170		2.1210	2.1210	2.1210	1.1051	1.1051	1.1051
H3	1.0995	2.1210		1.8189	1.8189	3.0266	2.4168	2.4168
H4	1.0995	2.1210	1.8189		1.8189	2.4168	2.4168	3.0266
H5	1.0995	2.1210	1.8189	1.8189		2.4168	3.0266	2.4168
H6	2.1291	1.1051	3.0266	2.4168	2.4168		1.8250	1.8250
H7	2.1291	1.1051	2.4168	2.4168	3.0266	1.8250		1.8250
H8	2.1291	1.1051	2.4168	3.0266	2.4168	1.8250	1.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	107.546	C1	N2	H7	107.546
C1	N2	H8	107.546	N2	C1	H3	107.236
N2	C1	H4	107.236	N2	C1	H5	107.236
H3	C1	H4	111.611	H3	C1	H5	111.611
H4	C1	H5	111.611	H6	N2	H7	111.326
H6	N2	H8	111.326	H7	N2	H8	111.326

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.342
2	N	-0.110
3	H	0.130
4	H	0.130
5	H	0.130
6	H	0.021
7	H	0.021
8	H	0.021

	x	y	z	Total
	0.000	0.000	-0.803	0.803
CHELPG
AIM
ESP

<r²>	31.601
(<r²>)^1/2	5.621

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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