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	hartrees
Energy at 0K	-95.624306
Energy at 298.15K
HF Energy	-95.548310
Nuclear repulsion energy	45.810670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	3112	24.51
2	A₁	2266	2266	146.26
3	A₁	1322	1322	167.53
4	A₁	1065	1065	0.03
5	A₁	609	609	14.04
6	A₂	251	251	0.00
7	E	3211	3211	15.73
7	E	3211	3211	15.74
8	E	1553	1553	0.02
8	E	1553	1553	0.02
9	E	1367	1367	698.19
9	E	1367	1367	698.12
10	E	1158	1158	7.99
10	E	1158	1158	7.99
11	E	833	833	10.05
11	E	833	833	10.05
12	E	1232i	1232i	4950.48
12	E	1232i	1232i	4951.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.831
N2	0.000	0.000	0.740
H3	0.000	-1.041	-1.145
H4	-0.902	0.521	-1.145
H5	0.902	0.521	-1.145
H6	0.000	1.074	1.081
H7	-0.930	-0.537	1.081
H8	0.930	-0.537	1.081

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5708	1.0876	1.0876	1.0876	2.1934	2.1934	2.1934
N2	1.5708		2.1533	2.1533	2.1533	1.1268	1.1268	1.1268
H3	1.0876	2.1533		1.8037	1.8037	3.0710	2.4650	2.4650
H4	1.0876	2.1533	1.8037		1.8037	2.4650	2.4650	3.0710
H5	1.0876	2.1533	1.8037	1.8037		2.4650	3.0710	2.4650
H6	2.1934	1.1268	3.0710	2.4650	2.4650		1.8598	1.8598
H7	2.1934	1.1268	2.4650	2.4650	3.0710	1.8598		1.8598
H8	2.1934	1.1268	2.4650	3.0710	2.4650	1.8598	1.8598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	107.655	C1	N2	H7	107.655
C1	N2	H8	107.655	N2	C1	H3	106.774
N2	C1	H4	106.774	N2	C1	H5	106.774
H3	C1	H4	112.029	H3	C1	H5	112.029
H4	C1	H5	112.029	H6	N2	H7	111.225
H6	N2	H8	111.225	H7	N2	H8	111.225

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

using model chemistry: B2PLYP/3-21G

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	-0.451
2	N	-0.474
3	H	0.203
4	H	0.203
5	H	0.203
6	H	0.105
7	H	0.105
8	H	0.105

	x	y	z	Total
	0.000	0.000	-1.024	1.024
CHELPG
AIM
ESP

<r²>	32.321
(<r²>)^1/2	5.685

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

using model chemistry: B2PLYP/3-21G

States and conformations

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