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	hartrees
Energy at 0K	-96.401979
Energy at 298.15K	-96.409081
HF Energy	-96.401979
Nuclear repulsion energy	47.427955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3056	82.94
2	A₁	2811	2811	10.77
3	A₁	1366	1366	51.16
4	A₁	1269	1269	227.67
5	A₁	892	892	30.84
6	A₂	282	282	0.00
7	E	3146	3146	5.71
7	E	3146	3146	5.70
8	E	2504	2504	2919.45
8	E	2504	2504	2919.79
9	E	1484	1484	1.93
9	E	1484	1484	1.94
10	E	1383	1383	2.66
10	E	1383	1383	2.66
11	E	1213	1213	36.50
11	E	1213	1213	36.50
12	E	874	874	69.65
12	E	874	874	69.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.799
N2	0.000	0.000	0.707
H3	0.000	-1.034	-1.133
H4	-0.896	0.517	-1.133
H5	0.896	0.517	-1.133
H6	0.000	0.988	1.082
H7	-0.856	-0.494	1.082
H8	0.856	-0.494	1.082

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5061	1.0868	1.0868	1.0868	2.1251	2.1251	2.1251
N2	1.5061		2.1104	2.1104	2.1104	1.0571	1.0571	1.0571
H3	1.0868	2.1104		1.7916	1.7916	2.9994	2.4350	2.4350
H4	1.0868	2.1104	1.7916		1.7916	2.4350	2.4350	2.9994
H5	1.0868	2.1104	1.7916	1.7916		2.4350	2.9994	2.4350
H6	2.1251	1.0571	2.9994	2.4350	2.4350		1.7119	1.7119
H7	2.1251	1.0571	2.4350	2.4350	2.9994	1.7119		1.7119
H8	2.1251	1.0571	2.4350	2.9994	2.4350	1.7119	1.7119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.784	C1	N2	H7	110.784
C1	N2	H8	110.784	N2	C1	H3	107.866
N2	C1	H4	107.866	N2	C1	H5	107.866
H3	C1	H4	111.027	H3	C1	H5	111.027
H4	C1	H5	111.027	H6	N2	H7	108.127
H6	N2	H8	108.127	H7	N2	H8	108.127

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.056
2	N	0.581
3	H	0.052
4	H	0.052
5	H	0.052
6	H	-0.227
7	H	-0.227
8	H	-0.227

	x	y	z
x	14.262	0.000	0.000
y	0.000	14.261	-0.001
z	0.000	-0.001	9.186

<r²>	32.680
(<r²>)^1/2	5.717

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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