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	hartrees
Energy at 0K	-96.336490
Energy at 298.15K	-96.342997
HF Energy	-96.336490
Nuclear repulsion energy	46.853392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2945	57.24
2	A₁	2480	2382	96.55
3	A₁	1316	1265	127.12
4	A₁	1123	1079	12.43
5	A₁	805	773	20.22
6	A₂	274	263	0.00
7	E	3162	3038	17.70
7	E	3162	3038	17.70
8	E	1648	1584	2079.26
8	E	1648	1584	2079.29
9	E	1479	1421	84.11
9	E	1479	1421	84.11
10	E	1211	1163	5.73
10	E	1211	1163	5.73
11	E	856	823	17.51
11	E	856	823	17.52
12	E	488	469	2192.22
12	E	488	469	2192.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
N2	0.000	0.000	0.715
H3	0.000	-1.040	-1.131
H4	-0.900	0.520	-1.131
H5	0.900	0.520	-1.131
H6	0.000	1.038	1.064
H7	-0.899	-0.519	1.064
H8	0.899	-0.519	1.064

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5160	1.0908	1.0908	1.0908	2.1337	2.1337	2.1337
N2	1.5160		2.1187	2.1187	2.1187	1.0945	1.0945	1.0945
H3	1.0908	2.1187		1.8007	1.8007	3.0218	2.4280	2.4280
H4	1.0908	2.1187	1.8007		1.8007	2.4280	2.4280	3.0218
H5	1.0908	2.1187	1.8007	1.8007		2.4280	3.0218	2.4280
H6	2.1337	1.0945	3.0218	2.4280	2.4280		1.7971	1.7971
H7	2.1337	1.0945	2.4280	2.4280	3.0218	1.7971		1.7971
H8	2.1337	1.0945	2.4280	3.0218	2.4280	1.7971	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.566	C1	N2	H7	108.566
C1	N2	H8	108.566	N2	C1	H3	107.617
N2	C1	H4	107.617	N2	C1	H5	107.617
H3	C1	H4	111.260	H3	C1	H5	111.260
H4	C1	H5	111.260	H6	N2	H7	110.361
H6	N2	H8	110.361	H7	N2	H8	110.361

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

using model chemistry: B3LYPultrafine/6-31G**

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	-0.224
2	N	-0.214
3	H	0.118
4	H	0.118
5	H	0.118
6	H	0.028
7	H	0.028
8	H	0.028

	x	y	z	Total
	0.000	0.000	-0.977	0.977
CHELPG
AIM
ESP

<r²>	31.595
(<r²>)^1/2	5.621

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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