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	hartrees
Energy at 0K	-96.386016
Energy at 298.15K	-96.393155
HF Energy	-96.386016
Nuclear repulsion energy	47.442342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2978	74.39
2	A₁	2969	2881	30.60
3	A₁	1380	1339	15.81
4	A₁	1345	1306	565.78
5	A₁	929	901	58.76
6	A₂	283	274	0.00
7	E	3169	3075	0.06
7	E	3169	3075	0.06
8	E	2869	2784	2532.12
8	E	2869	2784	2532.45
9	E	1469	1425	72.96
9	E	1469	1425	72.97
10	E	1451	1408	24.56
10	E	1451	1408	24.56
11	E	1230	1194	2.19
11	E	1230	1194	2.18
12	E	883	857	72.31
12	E	883	857	72.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.800
N2	0.000	0.000	0.706
H3	0.000	-1.041	-1.137
H4	-0.902	0.521	-1.137
H5	0.902	0.521	-1.137
H6	0.000	0.976	1.088
H7	-0.846	-0.488	1.088
H8	0.846	-0.488	1.088

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5059	1.0943	1.0943	1.0943	2.1253	2.1253	2.1253
N2	1.5059		2.1167	2.1167	2.1167	1.0483	1.0483	1.0483
H3	1.0943	2.1167		1.8032	1.8032	3.0033	2.4435	2.4435
H4	1.0943	2.1167	1.8032		1.8032	2.4435	2.4435	3.0033
H5	1.0943	2.1167	1.8032	1.8032		2.4435	3.0033	2.4435
H6	2.1253	1.0483	3.0033	2.4435	2.4435		1.6911	1.6911
H7	2.1253	1.0483	2.4435	2.4435	3.0033	1.6911		1.6911
H8	2.1253	1.0483	2.4435	3.0033	2.4435	1.6911	1.6911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.359	C1	N2	H7	111.359
C1	N2	H8	111.359	N2	C1	H3	107.943
N2	C1	H4	107.943	N2	C1	H5	107.943
H3	C1	H4	110.955	H3	C1	H5	110.955
H4	C1	H5	110.955	H6	N2	H7	107.519
H6	N2	H8	107.519	H7	N2	H8	107.519

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

using model chemistry: B3LYPultrafine/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	1.277
2	N	0.154
3	H	-0.276
4	H	-0.276
5	H	-0.276
6	H	-0.201
7	H	-0.201
8	H	-0.201

<r²>	35.486
(<r²>)^1/2	5.957

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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