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	hartrees
Energy at 0K	-96.377297
Energy at 298.15K	-96.384431
HF Energy	-96.377297
Nuclear repulsion energy	47.731771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2963	72.61
2	A₁	3005	2900	108.64
3	A₁	1399	1350	0.47
4	A₁	1351	1304	850.63
5	A₁	947	914	69.56
6	A₂	273	263	0.00
7	E	3166	3056	0.12
7	E	3166	3056	0.13
8	E	2883	2782	3566.67
8	E	2883	2782	3570.31
9	E	1486	1434	135.79
9	E	1486	1434	135.67
10	E	1467	1415	69.87
10	E	1467	1415	69.85
11	E	1240	1196	0.46
11	E	1240	1196	0.47
12	E	882	851	127.35
12	E	882	851	127.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.793
N2	0.000	0.000	0.702
H3	0.000	-1.033	-1.133
H4	-0.894	0.516	-1.133
H5	0.894	0.516	-1.133
H6	0.000	0.972	1.082
H7	-0.841	-0.486	1.082
H8	0.841	-0.486	1.082

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4957	1.0871	1.0871	1.0871	2.1119	2.1119	2.1119
N2	1.4957		2.1059	2.1059	2.1059	1.0430	1.0430	1.0430
H3	1.0871	2.1059		1.7888	1.7888	2.9870	2.4314	2.4314
H4	1.0871	2.1059	1.7888		1.7888	2.4314	2.4314	2.9870
H5	1.0871	2.1059	1.7888	1.7888		2.4314	2.9870	2.4314
H6	2.1119	1.0430	2.9870	2.4314	2.4314		1.6827	1.6827
H7	2.1119	1.0430	2.4314	2.4314	2.9870	1.6827		1.6827
H8	2.1119	1.0430	2.4314	2.9870	2.4314	1.6827	1.6827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.334	C1	N2	H7	111.334
C1	N2	H8	111.334	N2	C1	H3	108.200
N2	C1	H4	108.200	N2	C1	H5	108.200
H3	C1	H4	110.712	H3	C1	H5	110.712
H4	C1	H5	110.712	H6	N2	H7	107.546
H6	N2	H8	107.546	H7	N2	H8	107.546

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.366
2	N	-0.069
3	H	0.261
4	H	0.261
5	H	0.261
6	H	-0.116
7	H	-0.116
8	H	-0.116

	x	y	z
x	50.361	0.000	0.000
y	0.000	50.326	-0.017
z	0.000	-0.017	28.957

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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