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	hartrees
Energy at 0K	-96.286059
Energy at 298.15K	-96.291139
HF Energy	-96.286059
Nuclear repulsion energy	45.537661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3487	3.27
2	A	3543	3405	0.06
3	A	3121	3000	25.30
4	A	3083	2963	25.96
5	A	2992	2876	90.06
6	A	1660	1596	19.67
7	A	1512	1453	5.02
8	A	1492	1434	5.49
9	A	1453	1396	5.24
10	A	1343	1291	0.04
11	A	1165	1120	2.88
12	A	1088	1045	13.81
13	A	971	933	0.52
14	A	820	788	123.23
15	A	315	303	29.55
16	A	168	162	62.60
17	A	94	91	0.09
18	A	93	89	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.013	0.001
N2	-0.696	-0.038	-0.008
H3	1.100	0.704	-0.772
H4	1.102	0.369	0.975
H5	1.191	-0.975	-0.189
H6	-1.024	-0.745	0.692
H7	-1.163	1.237	0.154
H8	-1.032	-0.397	-0.816

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4793	1.0852	1.0852	1.0853	2.0772	2.3040	2.0324
N2	1.4793		2.0884	2.0893	2.1140	1.0475	1.3675	0.9466
H3	1.0852	2.0884		1.7792	1.7800	2.9591	2.5026	2.4003
H4	1.0852	2.0893	1.7792		1.7801	2.4170	2.5615	2.8903
H5	1.0853	2.1140	1.7800	1.7801		2.3944	3.2481	2.3812
H6	2.0772	1.0475	2.9591	2.4170	2.3944		2.0586	1.5486
H7	2.3040	1.3675	2.5026	2.5615	3.2481	2.0586		1.9043
H8	2.0324	0.9466	2.4003	2.8903	2.3812	1.5486	1.9043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.392	C1	N2	H7	107.995
C1	N2	H8	111.926	N2	C1	H3	108.057
N2	C1	H4	108.129	N2	C1	H5	110.090
H3	C1	H4	110.121	H3	C1	H5	110.197
H4	C1	H5	110.196	H6	N2	H7	116.321
H6	N2	H8	101.782	H7	N2	H8	109.406

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

using model chemistry: HSEh1PBE/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	-0.186
2	N	-0.302
3	H	0.098
4	H	0.098
5	H	0.071
6	H	0.140
7	H	-0.060
8	H	0.140

	x	y	z	Total
	1.064	-1.627	0.023	1.944
CHELPG
AIM
ESP

	x	y	z
x	15.620	0.000	0.000
y	0.000	15.638	-0.004
z	0.000	-0.004	9.418

<r²>	35.156
(<r²>)^1/2	5.929

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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