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	hartrees
Energy at 0K	-96.396298
Energy at 298.15K	-96.403408
HF Energy	-96.396298
Nuclear repulsion energy	47.328316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2946	80.65
2	A₁	2784	2683	12.53
3	A₁	1368	1318	60.66
4	A₁	1284	1237	213.01
5	A₁	884	851	32.18
6	A₂	284	274	0.00
7	E	3149	3034	6.82
7	E	3149	3034	6.82
8	E	2459	2369	2938.60
8	E	2459	2369	2938.54
9	E	1486	1432	2.44
9	E	1486	1432	2.44
10	E	1371	1321	0.12
10	E	1371	1321	0.12
11	E	1211	1166	49.87
11	E	1211	1166	49.88
12	E	879	846	62.23
12	E	879	846	62.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
N2	0.000	0.000	0.709
H3	0.000	-1.035	-1.135
H4	-0.897	0.518	-1.135
H5	0.897	0.518	-1.135
H6	0.000	0.993	1.082
H7	-0.860	-0.496	1.082
H8	0.860	-0.496	1.082

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5094	1.0879	1.0879	1.0879	2.1286	2.1286	2.1286
N2	1.5094		2.1144	2.1144	2.1144	1.0605	1.0605	1.0605
H3	1.0879	2.1144		1.7932	1.7932	3.0047	2.4383	2.4383
H4	1.0879	2.1144	1.7932		1.7932	2.4383	2.4383	3.0047
H5	1.0879	2.1144	1.7932	1.7932		2.4383	3.0047	2.4383
H6	2.1286	1.0605	3.0047	2.4383	2.4383		1.7191	1.7191
H7	2.1286	1.0605	2.4383	2.4383	3.0047	1.7191		1.7191
H8	2.1286	1.0605	2.4383	3.0047	2.4383	1.7191	1.7191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.627	C1	N2	H7	110.627
C1	N2	H8	110.627	N2	C1	H3	107.888
N2	C1	H4	107.888	N2	C1	H5	107.888
H3	C1	H4	111.007	H3	C1	H5	111.007
H4	C1	H5	111.007	H6	N2	H7	108.291
H6	N2	H8	108.291	H7	N2	H8	108.291

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

using model chemistry: B3LYPultrafine/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	-0.135
2	N	0.302
3	H	0.075
4	H	0.075
5	H	0.075
6	H	-0.131
7	H	-0.131
8	H	-0.131

	x	y	z
x	13.770	0.000	0.000
y	0.000	13.769	-0.000
z	0.000	-0.000	8.870

<r²>	32.701
(<r²>)^1/2	5.719

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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