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	hartrees
Energy at 0K	-96.389670
Energy at 298.15K	-96.396749
HF Energy	-96.389670
Nuclear repulsion energy	47.250030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2945	81.78
2	A₁	2716	2617	2.90
3	A₁	1365	1316	63.34
4	A₁	1242	1197	278.47
5	A₁	875	843	39.86
6	A₂	279	268	0.00
7	E	3151	3037	6.36
7	E	3151	3037	6.29
8	E	2284	2201	5454.23
8	E	2284	2201	5461.80
9	E	1495	1440	2.32
9	E	1495	1440	2.34
10	E	1329	1281	11.12
10	E	1329	1281	11.20
11	E	1189	1146	177.51
11	E	1189	1146	177.65
12	E	862	830	108.49
12	E	862	830	108.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.802
N2	0.000	0.000	0.710
H3	0.000	-1.037	-1.133
H4	-0.898	0.519	-1.133
H5	0.898	0.519	-1.133
H6	0.000	0.997	1.081
H7	-0.864	-0.499	1.081
H8	0.864	-0.499	1.081

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5123	1.0888	1.0888	1.0888	2.1309	2.1309	2.1309
N2	1.5123		2.1146	2.1146	2.1146	1.0639	1.0639	1.0639
H3	1.0888	2.1146		1.7970	1.7970	3.0065	2.4363	2.4363
H4	1.0888	2.1146	1.7970		1.7970	2.4363	2.4363	3.0065
H5	1.0888	2.1146	1.7970	1.7970		2.4363	3.0065	2.4363
H6	2.1309	1.0639	3.0065	2.4363	2.4363		1.7270	1.7270
H7	2.1309	1.0639	2.4363	2.4363	3.0065	1.7270		1.7270
H8	2.1309	1.0639	2.4363	3.0065	2.4363	1.7270	1.7270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.406	C1	N2	H7	110.406
C1	N2	H8	110.406	N2	C1	H3	107.657
N2	C1	H4	107.657	N2	C1	H5	107.657
H3	C1	H4	111.223	H3	C1	H5	111.223
H4	C1	H5	111.223	H6	N2	H7	108.521
H6	N2	H8	108.521	H7	N2	H8	108.521

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

using model chemistry: TPSSh/TZVP

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	-0.126
2	N	0.341
3	H	0.079
4	H	0.079
5	H	0.079
6	H	-0.150
7	H	-0.150
8	H	-0.150

	x	y	z
x	17.229	0.000	0.000
y	0.000	17.256	-0.005
z	0.000	-0.005	8.864

<r²>	32.706
(<r²>)^1/2	5.719

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

using model chemistry: TPSSh/TZVP

States and conformations

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