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	hartrees
Energy at 0K	-96.369321
Energy at 298.15K	-96.376434
HF Energy	-96.369321
Nuclear repulsion energy	47.663265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	3079	78.05
2	A₁	2858	2858	1.69
3	A₁	1370	1370	49.57
4	A₁	1258	1258	292.43
5	A₁	941	941	44.42
6	A₂	284	284	0.00
7	E	3176	3176	2.56
7	E	3176	3176	2.56
8	E	2507	2507	4456.91
8	E	2507	2507	4457.77
9	E	1484	1484	1.22
9	E	1484	1484	1.22
10	E	1375	1375	4.35
10	E	1375	1375	4.33
11	E	1215	1215	40.44
11	E	1215	1215	40.48
12	E	868	868	121.09
12	E	868	868	120.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.792
N2	0.000	0.000	0.701
H3	0.000	-1.033	-1.129
H4	-0.895	0.517	-1.129
H5	0.895	0.517	-1.129
H6	0.000	0.984	1.076
H7	-0.853	-0.492	1.076
H8	0.853	-0.492	1.076

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4925	1.0866	1.0866	1.0866	2.1114	2.1114	2.1114
N2	1.4925		2.1011	2.1011	2.1011	1.0536	1.0536	1.0536
H3	1.0866	2.1011		1.7892	1.7892	2.9887	2.4251	2.4251
H4	1.0866	2.1011	1.7892		1.7892	2.4251	2.4251	2.9887
H5	1.0866	2.1011	1.7892	1.7892		2.4251	2.9887	2.4251
H6	2.1114	1.0536	2.9887	2.4251	2.4251		1.7052	1.7052
H7	2.1114	1.0536	2.4251	2.4251	2.9887	1.7052		1.7052
H8	2.1114	1.0536	2.4251	2.9887	2.4251	1.7052	1.7052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.870	C1	N2	H7	110.870
C1	N2	H8	110.870	N2	C1	H3	108.074
N2	C1	H4	108.074	N2	C1	H5	108.074
H3	C1	H4	110.831	H3	C1	H5	110.831
H4	C1	H5	110.831	H6	N2	H7	108.037
H6	N2	H8	108.037	H7	N2	H8	108.037

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

using model chemistry: mPW1PW91/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	-0.056
2	N	0.583
3	H	0.053
4	H	0.053
5	H	0.053
6	H	-0.229
7	H	-0.229
8	H	-0.229

	x	y	z
x	16.813	0.000	0.000
y	0.000	16.818	-0.002
z	0.000	-0.002	9.230

<r²>	32.407
(<r²>)^1/2	5.693

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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