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	hartrees
Energy at 0K	-96.131177
Energy at 298.15K	-96.138045
HF Energy	-96.054872
Nuclear repulsion energy	46.528535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	3105	38.78
2	A₁	2495	2495	91.24
3	A₁	1373	1373	115.77
4	A₁	1171	1171	35.42
5	A₁	774	774	3.18
6	A₂	261	261	0.00
7	E	3212	3212	15.63
7	E	3212	3212	15.64
8	E	1616	1616	2621.05
8	E	1616	1616	2620.96
9	E	1536	1536	88.61
9	E	1536	1536	88.70
10	E	1234	1234	3.97
10	E	1234	1234	3.97
11	E	932	932	794.08
11	E	932	932	793.42
12	E	799	799	1478.45
12	E	799	799	1480.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.816
N2	0.000	0.000	0.723
H3	0.000	-1.039	-1.144
H4	-0.899	0.519	-1.144
H5	0.899	0.519	-1.144
H6	0.000	1.031	1.088
H7	-0.893	-0.515	1.088
H8	0.893	-0.515	1.088

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5393	1.0894	1.0894	1.0894	2.1650	2.1650	2.1650
N2	1.5393		2.1372	2.1372	2.1372	1.0934	1.0934	1.0934
H3	1.0894	2.1372		1.7990	1.7990	3.0441	2.4605	2.4605
H4	1.0894	2.1372	1.7990		1.7990	2.4605	2.4605	3.0441
H5	1.0894	2.1372	1.7990	1.7990		2.4605	3.0441	2.4605
H6	2.1650	1.0934	3.0441	2.4605	2.4605		1.7856	1.7856
H7	2.1650	1.0934	2.4605	2.4605	3.0441	1.7856		1.7856
H8	2.1650	1.0934	2.4605	3.0441	2.4605	1.7856	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.473	C1	N2	H7	109.473
C1	N2	H8	109.473	N2	C1	H3	107.553
N2	C1	H4	107.553	N2	C1	H5	107.553
H3	C1	H4	111.319	H3	C1	H5	111.319
H4	C1	H5	111.319	H6	N2	H7	109.469
H6	N2	H8	109.469	H7	N2	H8	109.469

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

using model chemistry: B2PLYP/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	-0.297
2	N	-0.413
3	H	0.155
4	H	0.155
5	H	0.155
6	H	0.082
7	H	0.082
8	H	0.082

	x	y	z	Total
	0.000	0.000	-1.115	1.115
CHELPG
AIM
ESP

<r²>	32.161
(<r²>)^1/2	5.671

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

using model chemistry: B2PLYP/6-31G

States and conformations

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