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	hartrees
Energy at 0K	-96.265125
Energy at 298.15K	-96.272143
HF Energy	-96.265125
Nuclear repulsion energy	47.139131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2986	95.98
2	A₁	2693	2693	9.44
3	A₁	1299	1299	72.93
4	A₁	1189	1189	227.30
5	A₁	869	869	33.69
6	A₂	267	267	0.00
7	E	3081	3081	7.99
7	E	3081	3081	7.98
8	E	2350	2350	3295.65
8	E	2350	2350	3296.13
9	E	1424	1424	4.45
9	E	1424	1424	4.46
10	E	1288	1288	0.04
10	E	1288	1288	0.04
11	E	1152	1152	71.42
11	E	1152	1152	71.46
12	E	837	837	70.00
12	E	837	837	70.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
N2	0.000	0.000	0.709
H3	0.000	-1.043	-1.135
H4	-0.904	0.522	-1.135
H5	0.904	0.522	-1.135
H6	0.000	1.001	1.083
H7	-0.867	-0.501	1.083
H8	0.867	-0.501	1.083

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5100	1.0955	1.0955	1.0955	2.1336	2.1336	2.1336
N2	1.5100		2.1186	2.1186	2.1186	1.0690	1.0690	1.0690
H3	1.0955	2.1186		1.8073	1.8073	3.0166	2.4424	2.4424
H4	1.0955	2.1186	1.8073		1.8073	2.4424	2.4424	3.0166
H5	1.0955	2.1186	1.8073	1.8073		2.4424	3.0166	2.4424
H6	2.1336	1.0690	3.0166	2.4424	2.4424		1.7345	1.7345
H7	2.1336	1.0690	2.4424	2.4424	3.0166	1.7345		1.7345
H8	2.1336	1.0690	2.4424	3.0166	2.4424	1.7345	1.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.479	C1	N2	H7	110.479
C1	N2	H8	110.479	N2	C1	H3	107.739
N2	C1	H4	107.739	N2	C1	H5	107.739
H3	C1	H4	111.146	H3	C1	H5	111.146
H4	C1	H5	111.146	H6	N2	H7	108.444
H6	N2	H8	108.444	H7	N2	H8	108.444

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.075
2	N	0.511
3	H	0.052
4	H	0.052
5	H	0.052
6	H	-0.197
7	H	-0.197
8	H	-0.197

	x	y	z
x	15.104	0.000	0.000
y	0.000	15.103	-0.004
z	0.000	-0.004	9.373

<r²>	32.815
(<r²>)^1/2	5.728

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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