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	hartrees
Energy at 0K	-96.383103
Energy at 298.15K	-96.390241
HF Energy	-96.383103
Nuclear repulsion energy	47.407943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2966	87.79
2	A₁	2911	2815	120.49
3	A₁	1387	1342	28.07
4	A₁	1325	1282	1075.86
5	A₁	922	892	87.27
6	A₂	285	276	0.00
7	E	3170	3066	0.15
7	E	3170	3066	0.15
8	E	2785	2694	4906.14
8	E	2785	2694	4904.98
9	E	1478	1430	55.02
9	E	1478	1430	55.12
10	E	1455	1407	162.31
10	E	1455	1407	162.11
11	E	1233	1192	3.17
11	E	1233	1192	3.15
12	E	876	847	163.73
12	E	876	847	164.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
N2	0.000	0.000	0.707
H3	0.000	-1.042	-1.134
H4	-0.903	0.521	-1.134
H5	0.903	0.521	-1.134
H6	0.000	0.978	1.087
H7	-0.847	-0.489	1.087
H8	0.847	-0.489	1.087

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5082	1.0940	1.0940	1.0940	2.1270	2.1270	2.1270
N2	1.5082		2.1154	2.1154	2.1154	1.0496	1.0496	1.0496
H3	1.0940	2.1154		1.8051	1.8051	3.0028	2.4410	2.4410
H4	1.0940	2.1154	1.8051		1.8051	2.4410	2.4410	3.0028
H5	1.0940	2.1154	1.8051	1.8051		2.4410	3.0028	2.4410
H6	2.1270	1.0496	3.0028	2.4410	2.4410		1.6944	1.6944
H7	2.1270	1.0496	2.4410	2.4410	3.0028	1.6944		1.6944
H8	2.1270	1.0496	2.4410	3.0028	2.4410	1.6944	1.6944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.254	C1	N2	H7	111.254
C1	N2	H8	111.254	N2	C1	H3	107.707
N2	C1	H4	107.707	N2	C1	H5	107.707
H3	C1	H4	111.176	H3	C1	H5	111.176
H4	C1	H5	111.176	H6	N2	H7	107.631
H6	N2	H8	107.631	H7	N2	H8	107.631

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	1.051
2	N	-0.220
3	H	-0.157
4	H	-0.157
5	H	-0.157
6	H	-0.120
7	H	-0.120
8	H	-0.120

	x	y	z
x	55.954	0.000	0.000
y	0.000	55.916	-0.044
z	0.000	-0.044	30.994

<r²>	35.646
(<r²>)^1/2	5.970

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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