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	hartrees
Energy at 0K	-96.375943
Energy at 298.15K	-96.383110
HF Energy	-96.375943
Nuclear repulsion energy	47.871986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3080	53.18
2	A₁	3015	3015	28.58
3	A₁	1402	1402	18.94
4	A₁	1312	1312	895.57
5	A₁	967	967	89.60
6	A₂	298	298	0.00
7	E	3176	3176	3.95
7	E	3176	3176	3.92
8	E	2894	2894	2073.23
8	E	2894	2894	2078.69
9	E	1491	1491	155.77
9	E	1491	1491	156.39
10	E	1480	1480	17.82
10	E	1480	1480	17.62
11	E	1249	1249	1.58
11	E	1249	1249	1.51
12	E	882	882	151.35
12	E	882	882	152.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.789
N2	0.000	0.000	0.699
H3	0.000	-1.032	-1.129
H4	-0.894	0.516	-1.129
H5	0.894	0.516	-1.129
H6	0.000	0.971	1.076
H7	-0.841	-0.485	1.076
H8	0.841	-0.485	1.076

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4882	1.0863	1.0863	1.0863	2.1029	2.1029	2.1029
N2	1.4882		2.0991	2.0991	2.0991	1.0416	1.0416	1.0416
H3	1.0863	2.0991		1.7871	1.7871	2.9789	2.4225	2.4225
H4	1.0863	2.0991	1.7871		1.7871	2.4225	2.4225	2.9789
H5	1.0863	2.0991	1.7871	1.7871		2.4225	2.9789	2.4225
H6	2.1029	1.0416	2.9789	2.4225	2.4225		1.6816	1.6816
H7	2.1029	1.0416	2.4225	2.4225	2.9789	1.6816		1.6816
H8	2.1029	1.0416	2.4225	2.9789	2.4225	1.6816	1.6816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.233	C1	N2	H7	111.233
C1	N2	H8	111.233	N2	C1	H3	108.231
N2	C1	H4	108.231	N2	C1	H5	108.231
H3	C1	H4	110.682	H3	C1	H5	110.682
H4	C1	H5	110.683	H6	N2	H7	107.653
H6	N2	H8	107.653	H7	N2	H8	107.653

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-1.352
2	N	0.266
3	H	0.185
4	H	0.185
5	H	0.185
6	H	0.177
7	H	0.177
8	H	0.177

	x	y	z	Total
	0.000	0.000	-1.478	1.478
CHELPG
AIM
ESP

	x	y	z
x	33.324	0.000	0.000
y	0.000	33.223	0.014
z	0.000	0.014	19.090

<r²>	33.760
(<r²>)^1/2	5.810

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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