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	hartrees
Energy at 0K	-96.252462
Energy at 298.15K	-96.258694
HF Energy	-96.252462
Nuclear repulsion energy	47.105356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2945	54.41
2	A₁	2508	2381	89.97
3	A₁	1329	1261	133.28
4	A₁	1140	1082	12.73
5	A₁	853	809	27.05
6	A₂	281	267	0.00
7	E	3202	3040	15.16
7	E	3202	3040	15.18
8	E	1603	1521	2088.21
8	E	1602	1521	2089.11
9	E	1489	1414	182.98
9	E	1489	1414	183.18
10	E	1221	1160	2.68
10	E	1221	1160	2.68
11	E	854	811	1.05
11	E	854	811	1.04
12	E	336	319	3046.33
12	E	336	319	3048.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.793
N2	0.000	0.000	0.708
H3	0.000	-1.038	-1.125
H4	-0.899	0.519	-1.125
H5	0.899	0.519	-1.125
H6	0.000	1.034	1.059
H7	-0.896	-0.517	1.059
H8	0.896	-0.517	1.059

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5012	1.0892	1.0892	1.0892	2.1212	2.1212	2.1212
N2	1.5012		2.1059	2.1059	2.1059	1.0920	1.0920	1.0920
H3	1.0892	2.1059		1.7971	1.7971	3.0099	2.4167	2.4167
H4	1.0892	2.1059	1.7971		1.7971	2.4167	2.4167	3.0099
H5	1.0892	2.1059	1.7971	1.7971		2.4167	3.0099	2.4167
H6	2.1212	1.0920	3.0099	2.4167	2.4167		1.7911	1.7911
H7	2.1212	1.0920	2.4167	2.4167	3.0099	1.7911		1.7911
H8	2.1212	1.0920	2.4167	3.0099	2.4167	1.7911	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.743	C1	N2	H7	108.743
C1	N2	H8	108.743	N2	C1	H3	107.715
N2	C1	H4	107.715	N2	C1	H5	107.715
H3	C1	H4	111.169	H3	C1	H5	111.169
H4	C1	H5	111.169	H6	N2	H7	110.190
H6	N2	H8	110.190	H7	N2	H8	110.190

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

using model chemistry: B1B95/6-31G*

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	-0.391
2	N	-0.407
3	H	0.174
4	H	0.174
5	H	0.174
6	H	0.092
7	H	0.092
8	H	0.092

	x	y	z	Total
	0.000	0.000	-0.991	0.991
CHELPG
AIM
ESP

<r²>	31.322
(<r²>)^1/2	5.597

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

using model chemistry: B1B95/6-31G*

States and conformations

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