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	hartrees
Energy at 0K	-96.277238
Energy at 298.15K	-96.284381
HF Energy	-96.156713
Nuclear repulsion energy	47.435203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2950	70.55
2	A₁	2835	2706	8.39
3	A₁	1389	1325	51.41
4	A₁	1302	1242	233.41
5	A₁	905	864	34.20
6	A₂	297	284	0.00
7	E	3190	3044	4.25
7	E	3190	3044	4.25
8	E	2538	2422	2985.10
8	E	2538	2422	2985.00
9	E	1504	1436	0.81
9	E	1504	1436	0.81
10	E	1396	1332	3.01
10	E	1396	1332	3.00
11	E	1229	1173	36.50
11	E	1229	1173	36.51
12	E	884	843	73.15
12	E	884	843	73.05

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	-0.895	0.517	-1.133
H5	0.895	0.517	-1.133
H6	0.000	0.989	1.081
H7	-0.856	-0.494	1.081
H8	0.856	-0.494	1.081

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5066	1.0859	1.0859	1.0859	2.1246	2.1246	2.1246
N2	1.5066		2.1101	2.1101	2.1101	1.0570	1.0570	1.0570
H3	1.0859	2.1101		1.7901	1.7901	2.9982	2.4339	2.4339
H4	1.0859	2.1101	1.7901		1.7901	2.4339	2.4339	2.9982
H5	1.0859	2.1101	1.7901	1.7901		2.4339	2.9982	2.4339
H6	2.1246	1.0570	2.9982	2.4339	2.4339		1.7124	1.7124
H7	2.1246	1.0570	2.4339	2.4339	2.9982	1.7124		1.7124
H8	2.1246	1.0570	2.4339	2.9982	2.4339	1.7124	1.7124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.720	C1	N2	H7	110.720
C1	N2	H8	110.720	N2	C1	H3	107.866
N2	C1	H4	107.866	N2	C1	H5	107.866
H3	C1	H4	111.028	H3	C1	H5	111.028
H4	C1	H5	111.028	H6	N2	H7	108.194
H6	N2	H8	108.194	H7	N2	H8	108.195

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

using model chemistry: B2PLYP/TZVP

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	-0.116
2	N	0.317
3	H	0.069
4	H	0.069
5	H	0.069
6	H	-0.136
7	H	-0.136
8	H	-0.136

	x	y	z
x	13.830	0.000	0.000
y	0.000	13.830	-0.001
z	0.000	-0.001	8.711

<r²>	32.663
(<r²>)^1/2	5.715

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

using model chemistry: B2PLYP/TZVP

States and conformations

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