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	hartrees
Energy at 0K	-96.279073
Energy at 298.15K	-96.285781
HF Energy	-96.279073
Nuclear repulsion energy	46.587876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2955	119.67
2	A₁	2397	2377	77.40
3	A₁	1248	1237	143.75
4	A₁	1065	1056	71.87
5	A₁	769	763	41.88
6	A₂	268	266	0.00
7	E	3090	3064	24.57
7	E	3090	3064	24.57
8	E	1611	1597	4000.38
8	E	1611	1597	4004.47
9	E	1396	1384	82.18
9	E	1396	1384	82.31
10	E	1180	1170	5.74
10	E	1180	1170	5.73
11	E	815	808	111.92
11	E	815	808	111.75
12	E	701	695	2556.16
12	E	701	695	2552.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.806
N2	0.000	0.000	0.714
H3	0.000	-1.053	-1.135
H4	-0.912	0.526	-1.135
H5	0.912	0.526	-1.135
H6	0.000	1.036	1.081
H7	-0.897	-0.518	1.081
H8	0.897	-0.518	1.081

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5200	1.1029	1.1029	1.1029	2.1528	2.1528	2.1528
N2	1.5200		2.1275	2.1275	2.1275	1.0992	1.0992	1.0992
H3	1.1029	2.1275		1.8236	1.8236	3.0452	2.4496	2.4496
H4	1.1029	2.1275	1.8236		1.8236	2.4496	2.4496	3.0452
H5	1.1029	2.1275	1.8236	1.8236		2.4496	3.0452	2.4496
H6	2.1528	1.0992	3.0452	2.4496	2.4496		1.7946	1.7946
H7	2.1528	1.0992	2.4496	2.4496	3.0452	1.7946		1.7946
H8	2.1528	1.0992	2.4496	3.0452	2.4496	1.7946	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.507	C1	N2	H7	109.507
C1	N2	H8	109.507	N2	C1	H3	107.334
N2	C1	H4	107.334	N2	C1	H5	107.334
H3	C1	H4	111.521	H3	C1	H5	111.521
H4	C1	H5	111.521	H6	N2	H7	109.436
H6	N2	H8	109.436	H7	N2	H8	109.436

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

using model chemistry: B97D3/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	0.024
2	N	0.230
3	H	0.028
4	H	0.028
5	H	0.028
6	H	-0.113
7	H	-0.113
8	H	-0.113

	x	y	z	Total
	0.000	0.000	-1.197	1.197
CHELPG
AIM
ESP

	x	y	z
x	12.176	0.000	0.000
y	0.000	12.164	-0.001
z	0.000	-0.001	7.049

<r²>	32.174
(<r²>)^1/2	5.672

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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