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	hartrees
Energy at 0K	-96.251367
Energy at 298.15K	-96.258452
HF Energy	-96.251367
Nuclear repulsion energy	47.200102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3000	2982	97.59
2	A₁	2843	2826	30.07
3	A₁	1320	1312	46.75
4	A₁	1269	1261	669.96
5	A₁	912	907	74.92
6	A₂	277	276	0.00
7	E	3106	3087	2.34
7	E	3106	3087	2.34
8	E	2711	2694	2880.88
8	E	2711	2694	2880.74
9	E	1406	1398	14.07
9	E	1406	1398	14.07
10	E	1380	1371	71.86
10	E	1380	1371	71.90
11	E	1183	1176	4.64
11	E	1183	1176	4.63
12	E	854	849	84.86
12	E	854	849	84.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
N2	0.000	0.000	0.707
H3	0.000	-1.049	-1.139
H4	-0.908	0.524	-1.139
H5	0.908	0.524	-1.139
H6	0.000	0.988	1.089
H7	-0.855	-0.494	1.089
H8	0.855	-0.494	1.089

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5081	1.1019	1.1019	1.1019	2.1325	2.1325	2.1325
N2	1.5081		2.1233	2.1233	2.1233	1.0589	1.0589	1.0589
H3	1.1019	2.1233		1.8164	1.8164	3.0186	2.4504	2.4504
H4	1.1019	2.1233	1.8164		1.8164	2.4504	2.4504	3.0186
H5	1.1019	2.1233	1.8164	1.8164		2.4504	3.0186	2.4504
H6	2.1325	1.0589	3.0186	2.4504	2.4504		1.7107	1.7107
H7	2.1325	1.0589	2.4504	2.4504	3.0186	1.7107		1.7107
H8	2.1325	1.0589	2.4504	3.0186	2.4504	1.7107	1.7107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.144	C1	N2	H7	111.144
C1	N2	H8	111.144	N2	C1	H3	107.873
N2	C1	H4	107.873	N2	C1	H5	107.873
H3	C1	H4	111.021	H3	C1	H5	111.021
H4	C1	H5	111.021	H6	N2	H7	107.748
H6	N2	H8	107.748	H7	N2	H8	107.748

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	1.123
2	N	0.024
3	H	-0.219
4	H	-0.219
5	H	-0.219
6	H	-0.163
7	H	-0.163
8	H	-0.163

	x	y	z
x	42.471	0.000	0.000
y	0.000	42.467	-0.005
z	0.000	-0.005	26.435

<r²>	35.507
(<r²>)^1/2	5.959

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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