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	hartrees
Energy at 0K	-96.368998
Energy at 298.15K	-96.376151
HF Energy	-96.368998
Nuclear repulsion energy	47.767620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2932	54.29
2	A₁	2980	2853	24.94
3	A₁	1392	1333	20.79
4	A₁	1301	1245	822.51
5	A₁	951	910	82.86
6	A₂	295	282	0.00
7	E	3158	3023	2.49
7	E	3158	3023	2.49
8	E	2854	2732	1870.47
8	E	2854	2732	1874.11
9	E	1479	1416	93.72
9	E	1479	1416	94.18
10	E	1468	1405	46.26
10	E	1468	1405	46.32
11	E	1240	1187	0.86
11	E	1240	1187	0.90
12	E	878	840	130.48
12	E	878	840	131.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.791
N2	0.000	0.000	0.701
H3	0.000	-1.033	-1.131
H4	-0.895	0.517	-1.131
H5	0.895	0.517	-1.131
H6	0.000	0.974	1.078
H7	-0.843	-0.487	1.078
H8	0.843	-0.487	1.078

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4920	1.0876	1.0876	1.0876	2.1079	2.1079	2.1079
N2	1.4920		2.1028	2.1028	2.1028	1.0443	1.0443	1.0443
H3	1.0876	2.1028		1.7896	1.7896	2.9845	2.4268	2.4268
H4	1.0876	2.1028	1.7896		1.7896	2.4268	2.4268	2.9845
H5	1.0876	2.1028	1.7896	1.7896		2.4268	2.9845	2.4268
H6	2.1079	1.0443	2.9845	2.4268	2.4268		1.6865	1.6865
H7	2.1079	1.0443	2.4268	2.4268	2.9845	1.6865		1.6865
H8	2.1079	1.0443	2.4268	2.9845	2.4268	1.6865	1.6865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.190	C1	N2	H7	111.190
C1	N2	H8	111.190	N2	C1	H3	108.190
N2	C1	H4	108.190	N2	C1	H5	108.190
H3	C1	H4	110.722	H3	C1	H5	110.722
H4	C1	H5	110.722	H6	N2	H7	107.699
H6	N2	H8	107.699	H7	N2	H8	107.699

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-1.381
2	N	0.274
3	H	0.193
4	H	0.193
5	H	0.193
6	H	0.176
7	H	0.176
8	H	0.176

	x	y	z	Total
	0.000	0.000	-1.444	1.444
CHELPG
AIM
ESP

	x	y	z
x	31.688	0.000	0.000
y	0.000	31.604	0.024
z	0.000	0.024	18.447

<r²>	33.803
(<r²>)^1/2	5.814

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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