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	hartrees
Energy at 0K	-96.411382
Energy at 298.15K	-96.418546
HF Energy	-96.411382
Nuclear repulsion energy	47.537930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2959	81.89
2	A₁	2863	2773	16.39
3	A₁	1382	1339	42.02
4	A₁	1292	1251	267.81
5	A₁	912	884	34.77
6	A₂	316	306	0.00
7	E	3144	3046	3.89
7	E	3144	3046	3.88
8	E	2621	2539	2806.90
8	E	2621	2539	2808.00
9	E	1478	1432	0.03
9	E	1478	1432	0.03
10	E	1413	1369	10.94
10	E	1413	1369	10.92
11	E	1228	1190	24.83
11	E	1228	1190	24.87
12	E	879	852	77.98
12	E	879	852	77.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.798
N2	0.000	0.000	0.706
H3	0.000	-1.033	-1.131
H4	-0.895	0.517	-1.131
H5	0.895	0.517	-1.131
H6	0.000	0.983	1.080
H7	-0.852	-0.492	1.080
H8	0.852	-0.492	1.080

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5038	1.0858	1.0858	1.0858	2.1196	2.1196	2.1196
N2	1.5038		2.1076	2.1076	2.1076	1.0520	1.0520	1.0520
H3	1.0858	2.1076		1.7900	1.7900	2.9925	2.4302	2.4302
H4	1.0858	2.1076	1.7900		1.7900	2.4302	2.4302	2.9925
H5	1.0858	2.1076	1.7900	1.7900		2.4302	2.9925	2.4302
H6	2.1196	1.0520	2.9925	2.4302	2.4302		1.7032	1.7032
H7	2.1196	1.0520	2.4302	2.4302	2.9925	1.7032		1.7032
H8	2.1196	1.0520	2.4302	2.9925	2.4302	1.7032	1.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.820	C1	N2	H7	110.820
C1	N2	H8	110.820	N2	C1	H3	107.862
N2	C1	H4	107.862	N2	C1	H5	107.862
H3	C1	H4	111.031	H3	C1	H5	111.031
H4	C1	H5	111.031	H6	N2	H7	108.090
H6	N2	H8	108.090	H7	N2	H8	108.090

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

using model chemistry: B3LYP/cc-pVQZ

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	0.083
2	N	0.645
3	H	0.021
4	H	0.021
5	H	0.021
6	H	-0.264
7	H	-0.264
8	H	-0.264

	x	y	z	Total
	0.000	0.000	-1.522	1.522
CHELPG
AIM
ESP

	x	y	z
x	17.905	0.000	0.000
y	0.000	17.898	-0.003
z	0.000	-0.003	11.479

<r²>	32.936
(<r²>)^1/2	5.739

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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