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	hartrees
Energy at 0K	-96.306336
Energy at 298.15K	-96.313509
HF Energy	-96.172036
Nuclear repulsion energy	47.735149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	3083	47.35
2	A₁	3003	3003	12.41
3	A₁	1413	1413	15.17
4	A₁	1340	1340	524.59
5	A₁	944	944	50.22
6	A₂	299	299	0.00
7	E	3180	3180	2.54
7	E	3180	3180	2.54
8	E	2918	2918	1312.02
8	E	2918	2918	1313.44
9	E	1509	1509	74.18
9	E	1509	1509	74.29
10	E	1497	1497	1.53
10	E	1497	1497	1.53
11	E	1253	1253	0.36
11	E	1253	1253	0.36
12	E	888	888	79.33
12	E	888	888	79.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.795
N2	0.000	0.000	0.703
H3	0.000	-1.032	-1.131
H4	-0.893	0.516	-1.131
H5	0.893	0.516	-1.131
H6	0.000	0.973	1.079
H7	-0.842	-0.486	1.079
H8	0.842	-0.486	1.079

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4981	1.0849	1.0849	1.0849	2.1114	2.1114	2.1114
N2	1.4981		2.1044	2.1044	2.1044	1.0428	1.0428	1.0428
H3	1.0849	2.1044		1.7867	1.7867	2.9836	2.4273	2.4273
H4	1.0849	2.1044	1.7867		1.7867	2.4273	2.4273	2.9836
H5	1.0849	2.1044	1.7867	1.7867		2.4273	2.9836	2.4273
H6	2.1114	1.0428	2.9836	2.4273	2.4273		1.6847	1.6847
H7	2.1114	1.0428	2.4273	2.4273	2.9836	1.6847		1.6847
H8	2.1114	1.0428	2.4273	2.9836	2.4273	1.6847	1.6847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.134	C1	N2	H7	111.134
C1	N2	H8	111.134	N2	C1	H3	108.046
N2	C1	H4	108.046	N2	C1	H5	108.046
H3	C1	H4	110.858	H3	C1	H5	110.858
H4	C1	H5	110.858	H6	N2	H7	107.759
H6	N2	H8	107.759	H7	N2	H8	107.759

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

using model chemistry: B2PLYP/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	-1.495
2	N	0.276
3	H	0.210
4	H	0.210
5	H	0.210
6	H	0.196
7	H	0.196
8	H	0.196

	x	y	z	Total
	0.000	0.000	-1.389	1.389
CHELPG
AIM
ESP

	x	y	z
x	26.439	0.000	0.000
y	0.000	26.417	0.010
z	0.000	0.010	16.036

<r²>	33.956
(<r²>)^1/2	5.827

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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