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	hartrees
Energy at 0K	-95.722705
Energy at 298.15K	-95.729986
HF Energy	-95.722705
Nuclear repulsion energy	48.129530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3419	138.48
2	A₁	3229	3229	10.93
3	A₁	1565	1565	639.53
4	A₁	1539	1539	89.48
5	A₁	1033	1033	45.34
6	A₂	312	312	0.00
7	E	3434	3434	4004.42
7	E	3434	3434	4004.42
8	E	3332	3332	0.84
8	E	3332	3332	0.84
9	E	1684	1684	977.70
9	E	1684	1684	977.71
10	E	1593	1593	12.63
10	E	1593	1593	12.63
11	E	1361	1361	6.57
11	E	1361	1361	6.56
12	E	960	960	191.95
12	E	960	960	191.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.791
N2	0.000	0.000	0.699
H3	0.000	-1.029	-1.133
H4	-0.891	0.514	-1.133
H5	0.891	0.514	-1.133
H6	0.000	0.945	1.083
H7	-0.818	-0.473	1.083
H8	0.818	-0.473	1.083

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4898	1.0841	1.0841	1.0841	2.0988	2.0988	2.0988
N2	1.4898		2.1010	2.1010	2.1010	1.0202	1.0202	1.0202
H3	1.0841	2.1010		1.7817	1.7817	2.9676	2.4270	2.4270
H4	1.0841	2.1010	1.7817		1.7817	2.4270	2.4270	2.9676
H5	1.0841	2.1010	1.7817	1.7817		2.4270	2.9676	2.4270
H6	2.0988	1.0202	2.9676	2.4270	2.4270		1.6369	1.6369
H7	2.0988	1.0202	2.4270	2.4270	2.9676	1.6369		1.6369
H8	2.0988	1.0202	2.4270	2.9676	2.4270	1.6369	1.6369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	112.122	C1	N2	H7	112.122
C1	N2	H8	112.122	N2	C1	H3	108.399
N2	C1	H4	108.399	N2	C1	H5	108.399
H3	C1	H4	110.522	H3	C1	H5	110.522
H4	C1	H5	110.522	H6	N2	H7	106.696
H6	N2	H8	106.696	H7	N2	H8	106.696

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

using model chemistry: ROHF/aug-cc-pVDZ

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	1.101
2	N	-0.108
3	H	-0.083
4	H	-0.083
5	H	-0.083
6	H	-0.248
7	H	-0.248
8	H	-0.248

<r²>	36.991
(<r²>)^1/2	6.082

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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