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	hartrees
Energy at 0K	-96.209246
Energy at 298.15K	-96.216143
HF Energy	-96.209246
Nuclear repulsion energy	46.689455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2970	2953	107.21
2	A₁	2481	2467	106.83
3	A₁	1243	1236	155.05
4	A₁	1093	1087	62.48
5	A₁	842	837	46.39
6	A₂	273	272	0.00
7	E	3078	3060	19.93
7	E	3078	3060	19.93
8	E	1844	1833	3451.12
8	E	1844	1833	3451.09
9	E	1377	1369	35.82
9	E	1377	1369	35.82
10	E	1191	1184	2.19
10	E	1191	1184	2.19
11	E	928	922	827.55
11	E	928	922	827.49
12	E	817	812	53.65
12	E	817	812	53.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
N2	0.000	0.000	0.711
H3	0.000	-1.055	-1.134
H4	-0.914	0.528	-1.134
H5	0.914	0.528	-1.134
H6	0.000	1.033	1.078
H7	-0.895	-0.517	1.078
H8	0.895	-0.517	1.078

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5119	1.1066	1.1066	1.1066	2.1441	2.1441	2.1441
N2	1.5119		2.1254	2.1254	2.1254	1.0965	1.0965	1.0965
H3	1.1066	2.1254		1.8279	1.8279	3.0421	2.4460	2.4460
H4	1.1066	2.1254	1.8279		1.8279	2.4460	2.4460	3.0421
H5	1.1066	2.1254	1.8279	1.8279		2.4460	3.0421	2.4460
H6	2.1441	1.0965	3.0421	2.4460	2.4460		1.7897	1.7897
H7	2.1441	1.0965	2.4460	2.4460	3.0421	1.7897		1.7897
H8	2.1441	1.0965	2.4460	3.0421	2.4460	1.7897	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.544	C1	N2	H7	109.544
C1	N2	H8	109.544	N2	C1	H3	107.516
N2	C1	H4	107.516	N2	C1	H5	107.516
H3	C1	H4	111.353	H3	C1	H5	111.353
H4	C1	H5	111.353	H6	N2	H7	109.399
H6	N2	H8	109.399	H7	N2	H8	109.399

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

using model chemistry: PBEPBEultrafine/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	-0.016
2	N	0.185
3	H	0.036
4	H	0.036
5	H	0.036
6	H	-0.092
7	H	-0.092
8	H	-0.092

	x	y	z
x	10.602	0.000	0.000
y	0.000	10.602	-0.000
z	0.000	-0.000	7.316

<r²>	32.102
(<r²>)^1/2	5.666

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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