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	hartrees
Energy at 0K	-96.251364
Energy at 298.15K	-96.258444
HF Energy	-96.251364
Nuclear repulsion energy	47.199560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3000	2982	97.59
2	A₁	2842	2825	30.22
3	A₁	1319	1311	47.17
4	A₁	1268	1260	668.86
5	A₁	912	906	74.73
6	A₂	274	273	0.00
7	E	3106	3087	2.36
7	E	3106	3087	2.37
8	E	2710	2693	2878.43
8	E	2710	2693	2879.06
9	E	1406	1397	14.57
9	E	1406	1397	14.57
10	E	1379	1371	71.36
10	E	1379	1371	71.37
11	E	1182	1175	4.69
11	E	1182	1175	4.66
12	E	853	848	84.38
12	E	853	848	84.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
N2	0.000	0.000	0.707
H3	0.000	-1.049	-1.139
H4	-0.908	0.524	-1.139
H5	0.908	0.524	-1.139
H6	0.000	0.988	1.089
H7	-0.855	-0.494	1.089
H8	0.855	-0.494	1.089

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5081	1.1019	1.1019	1.1019	2.1326	2.1326	2.1326
N2	1.5081		2.1233	2.1233	2.1233	1.0589	1.0589	1.0589
H3	1.1019	2.1233		1.8164	1.8164	3.0186	2.4504	2.4504
H4	1.1019	2.1233	1.8164		1.8164	2.4504	2.4504	3.0186
H5	1.1019	2.1233	1.8164	1.8164		2.4504	3.0186	2.4504
H6	2.1326	1.0589	3.0186	2.4504	2.4504		1.7107	1.7107
H7	2.1326	1.0589	2.4504	2.4504	3.0186	1.7107		1.7107
H8	2.1326	1.0589	2.4504	3.0186	2.4504	1.7107	1.7107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.143	C1	N2	H7	111.143
C1	N2	H8	111.143	N2	C1	H3	107.869
N2	C1	H4	107.869	N2	C1	H5	107.869
H3	C1	H4	111.025	H3	C1	H5	111.025
H4	C1	H5	111.025	H6	N2	H7	107.749
H6	N2	H8	107.749	H7	N2	H8	107.749

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

using model chemistry: PBEPBE/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	1.123
2	N	0.024
3	H	-0.219
4	H	-0.219
5	H	-0.219
6	H	-0.163
7	H	-0.163
8	H	-0.163

	x	y	z
x	42.460	0.000	0.000
y	0.000	42.449	-0.008
z	0.000	-0.008	26.433

<r²>	35.508
(<r²>)^1/2	5.959

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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