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	hartrees
Energy at 0K	-96.306614
Energy at 298.15K
HF Energy	-96.306614
Nuclear repulsion energy	47.204452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2934	61.21
2	A₁	2524	2410	85.71
3	A₁	1317	1258	123.24
4	A₁	1123	1072	11.11
5	A₁	876	836	34.13
6	A₂	277	265	0.00
7	E	3178	3034	13.02
7	E	3178	3034	13.02
8	E	1594	1522	2254.94
8	E	1594	1522	2255.02
9	E	1462	1396	161.77
9	E	1462	1396	161.76
10	E	1219	1164	11.43
10	E	1219	1164	11.43
11	E	856	817	18.90
11	E	856	817	18.90
12	E	506i	483i	3801.75
12	E	506i	483i	3802.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.789
N2	0.000	0.000	0.709
H3	0.000	-1.039	-1.121
H4	-0.899	0.519	-1.121
H5	0.899	0.519	-1.121
H6	0.000	1.036	1.046
H7	-0.897	-0.518	1.046
H8	0.897	-0.518	1.046

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4977	1.0902	1.0902	1.0902	2.1069	2.1069	2.1069
N2	1.4977		2.1034	2.1034	2.1034	1.0891	1.0891	1.0891
H3	1.0902	2.1034		1.7989	1.7989	2.9991	2.4017	2.4017
H4	1.0902	2.1034	1.7989		1.7989	2.4017	2.4017	2.9991
H5	1.0902	2.1034	1.7989	1.7989		2.4017	2.9991	2.4017
H6	2.1069	1.0891	2.9991	2.4017	2.4017		1.7937	1.7937
H7	2.1069	1.0891	2.4017	2.4017	2.9991	1.7937		1.7937
H8	2.1069	1.0891	2.4017	2.9991	2.4017	1.7937	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.032	C1	N2	H7	108.032
C1	N2	H8	108.032	N2	C1	H3	107.699
N2	C1	H4	107.700	N2	C1	H5	107.700
H3	C1	H4	111.183	H3	C1	H5	111.183
H4	C1	H5	111.183	H6	N2	H7	110.872
H6	N2	H8	110.872	H7	N2	H8	110.872

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.369
2	N	-0.143
3	H	0.148
4	H	0.148
5	H	0.148
6	H	0.023
7	H	0.023
8	H	0.023

	x	y	z	Total
	0.000	0.000	-0.958	0.958
CHELPG
AIM
ESP

<r²>	31.145
(<r²>)^1/2	5.581

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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