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	hartrees
Energy at 0K	-96.268002
Energy at 298.15K
HF Energy	-96.268002
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	3103	34.30
2	A₁	2444	2444	316.66
3	A₁	1321	1321	128.53
4	A₁	1152	1152	2.46
5	A₁	616	616	48.90
6	A₂	255	255	0.00
7	E	3220	3220	14.43
7	E	3220	3220	14.45
8	E	1512	1512	20.56
8	E	1512	1512	20.56
9	E	1436	1436	1175.24
9	E	1436	1436	1175.99
10	E	1158	1158	16.80
10	E	1158	1158	16.88
11	E	853	853	12.76
11	E	853	853	12.78
12	E	510i	510i	3586.85
12	E	510i	510i	3589.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.819
N2	0.000	0.000	0.729
H3	0.000	-1.039	-1.152
H4	-0.900	0.520	-1.152
H5	0.900	0.520	-1.152
H6	0.000	1.042	1.089
H7	-0.902	-0.521	1.089
H8	0.902	-0.521	1.089

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5481	1.0916	1.0916	1.0916	2.1744	2.1744	2.1744
N2	1.5481		2.1494	2.1494	2.1494	1.1024	1.1024	1.1024
H3	1.0916	2.1494		1.8004	1.8004	3.0590	2.4716	2.4716
H4	1.0916	2.1494	1.8004		1.8004	2.4716	2.4716	3.0590
H5	1.0916	2.1494	1.8004	1.8004		2.4716	3.0590	2.4716
H6	2.1744	1.1024	3.0590	2.4716	2.4716		1.8045	1.8045
H7	2.1744	1.1024	2.4716	2.4716	3.0590	1.8045		1.8045
H8	2.1744	1.1024	2.4716	3.0590	2.4716	1.8045	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.083	C1	N2	H7	109.083
C1	N2	H8	109.083	N2	C1	H3	107.778
N2	C1	H4	107.778	N2	C1	H5	107.778
H3	C1	H4	111.110	H3	C1	H5	111.110
H4	C1	H5	111.110	H6	N2	H7	109.856
H6	N2	H8	109.856	H7	N2	H8	109.856

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.659
2	N	-0.338
3	H	0.224
4	H	0.224
5	H	0.224
6	H	0.108
7	H	0.108
8	H	0.108

	x	y	z	Total
	0.000	0.000	-0.557	0.557
CHELPG
AIM
ESP

	x	y	z
x	6.716	0.000	0.000
y	0.000	6.713	0.001
z	0.000	0.001	6.134

<r²>	31.978
(<r²>)^1/2	5.655

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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