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	hartrees
Energy at 0K	-96.260121
Energy at 298.15K	-96.267147
HF Energy	-96.260121
Nuclear repulsion energy	47.042879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2955	92.44
2	A₁	2671	2641	11.92
3	A₁	1303	1289	86.88
4	A₁	1204	1190	207.65
5	A₁	860	850	33.77
6	A₂	270	267	0.00
7	E	3084	3050	8.93
7	E	3084	3050	8.94
8	E	2313	2287	3242.99
8	E	2313	2287	3242.83
9	E	1427	1411	4.62
9	E	1427	1411	4.63
10	E	1279	1265	0.99
10	E	1279	1265	1.00
11	E	1148	1135	94.15
11	E	1148	1135	94.20
12	E	842	832	61.11
12	E	842	832	61.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.802
N2	0.000	0.000	0.711
H3	0.000	-1.044	-1.137
H4	-0.904	0.522	-1.137
H5	0.904	0.522	-1.137
H6	0.000	1.005	1.083
H7	-0.871	-0.503	1.083
H8	0.871	-0.503	1.083

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5134	1.0965	1.0965	1.0965	2.1370	2.1370	2.1370
N2	1.5134		2.1228	2.1228	2.1228	1.0722	1.0722	1.0722
H3	1.0965	2.1228		1.8084	1.8084	3.0219	2.4459	2.4459
H4	1.0965	2.1228	1.8084		1.8084	2.4459	2.4459	3.0219
H5	1.0965	2.1228	1.8084	1.8084		2.4459	3.0219	2.4459
H6	2.1370	1.0722	3.0219	2.4459	2.4459		1.7415	1.7415
H7	2.1370	1.0722	2.4459	2.4459	3.0219	1.7415		1.7415
H8	2.1370	1.0722	2.4459	3.0219	2.4459	1.7415	1.7415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.320	C1	N2	H7	110.320
C1	N2	H8	110.320	N2	C1	H3	107.782
N2	C1	H4	107.782	N2	C1	H5	107.782
H3	C1	H4	111.106	H3	C1	H5	111.106
H4	C1	H5	111.106	H6	N2	H7	108.609
H6	N2	H8	108.609	H7	N2	H8	108.609

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

using model chemistry: PBEPBE/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	-0.182
2	N	0.278
3	H	0.087
4	H	0.087
5	H	0.087
6	H	-0.119
7	H	-0.119
8	H	-0.119

	x	y	z
x	14.476	0.000	0.000
y	0.000	14.476	-0.003
z	0.000	-0.003	9.020

<r²>	32.840
(<r²>)^1/2	5.731

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

using model chemistry: PBEPBE/TZVP

States and conformations

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