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	hartrees
Energy at 0K	-96.273200
Energy at 298.15K	-96.280311
HF Energy	-96.273200
Nuclear repulsion energy	47.647940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3072	80.98
2	A₁	2854	2854	3.10
3	A₁	1364	1364	53.40
4	A₁	1255	1255	284.04
5	A₁	946	946	45.24
6	A₂	284	284	0.00
7	E	3169	3169	2.72
7	E	3169	3169	2.71
8	E	2505	2505	4474.08
8	E	2505	2505	4474.39
9	E	1478	1478	1.12
9	E	1478	1478	1.12
10	E	1370	1370	4.13
10	E	1370	1370	4.12
11	E	1213	1213	40.97
11	E	1213	1213	41.01
12	E	865	865	126.16
12	E	865	865	125.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.791
N2	0.000	0.000	0.701
H3	0.000	-1.034	-1.128
H4	-0.896	0.517	-1.128
H5	0.896	0.517	-1.128
H6	0.000	0.986	1.076
H7	-0.854	-0.493	1.076
H8	0.854	-0.493	1.076

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4916	1.0882	1.0882	1.0882	2.1108	2.1108	2.1108
N2	1.4916		2.1014	2.1014	2.1014	1.0546	1.0546	1.0546
H3	1.0882	2.1014		1.7918	1.7918	2.9898	2.4249	2.4249
H4	1.0882	2.1014	1.7918		1.7918	2.4249	2.4249	2.9898
H5	1.0882	2.1014	1.7918	1.7918		2.4249	2.9898	2.4249
H6	2.1108	1.0546	2.9898	2.4249	2.4249		1.7073	1.7073
H7	2.1108	1.0546	2.4249	2.4249	2.9898	1.7073		1.7073
H8	2.1108	1.0546	2.4249	2.9898	2.4249	1.7073	1.7073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.824	C1	N2	H7	110.824
C1	N2	H8	110.824	N2	C1	H3	108.069
N2	C1	H4	108.069	N2	C1	H5	108.069
H3	C1	H4	110.836	H3	C1	H5	110.836
H4	C1	H5	110.836	H6	N2	H7	108.085
H6	N2	H8	108.085	H7	N2	H8	108.085

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

using model chemistry: PBE1PBE/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	-0.060
2	N	0.558
3	H	0.052
4	H	0.052
5	H	0.052
6	H	-0.218
7	H	-0.218
8	H	-0.218

	x	y	z
x	16.887	0.000	0.000
y	0.000	16.887	-0.004
z	0.000	-0.004	9.343

<r²>	32.428
(<r²>)^1/2	5.695

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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