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	hartrees
Energy at 0K	-96.191717
Energy at 298.15K	-96.197380
HF Energy	-96.191717
Nuclear repulsion energy	46.506531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3002	2953	64.66
2	A₁	2375	2336	97.23
3	A₁	1266	1246	150.65
4	A₁	1083	1065	6.57
5	A₁	787	774	15.38
6	A₂	269	265	0.00
7	E	3100	3049	19.73
7	E	3100	3049	19.73
8	E	1583	1556	1675.28
8	E	1583	1556	1675.37
9	E	1436	1412	108.99
9	E	1436	1412	108.98
10	E	1170	1151	11.22
10	E	1170	1151	11.22
11	E	829	815	26.81
11	E	829	815	26.80
12	E	154	151	2221.55
12	E	154	151	2221.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.803
N2	0.000	0.000	0.718
H3	0.000	-1.049	-1.133
H4	-0.909	0.525	-1.133
H5	0.909	0.525	-1.133
H6	0.000	1.055	1.065
H7	-0.914	-0.528	1.065
H8	0.914	-0.528	1.065

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5209	1.1001	1.1001	1.1001	2.1452	2.1452	2.1452
N2	1.5209		2.1276	2.1276	2.1276	1.1108	1.1108	1.1108
H3	1.1001	2.1276		1.8177	1.8177	3.0429	2.4365	2.4365
H4	1.1001	2.1276	1.8177		1.8177	2.4365	2.4365	3.0428
H5	1.1001	2.1276	1.8177	1.8177		2.4365	3.0428	2.4365
H6	2.1452	1.1108	3.0429	2.4365	2.4365		1.8278	1.8278
H7	2.1452	1.1108	2.4365	2.4365	3.0428	1.8278		1.8278
H8	2.1452	1.1108	2.4365	3.0428	2.4365	1.8278	1.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.192	C1	N2	H7	108.192
C1	N2	H8	108.192	N2	C1	H3	107.446
N2	C1	H4	107.446	N2	C1	H5	107.446
H3	C1	H4	111.419	H3	C1	H5	111.419
H4	C1	H5	111.419	H6	N2	H7	110.719
H6	N2	H8	110.719	H7	N2	H8	110.719

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

using model chemistry: PBEPBEultrafine/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	-0.394
2	N	-0.385
3	H	0.170
4	H	0.170
5	H	0.170
6	H	0.090
7	H	0.090
8	H	0.090

	x	y	z	Total
	0.000	0.000	-0.903	0.903
CHELPG
AIM
ESP

<r²>	31.827
(<r²>)^1/2	5.642

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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