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	hartrees
Energy at 0K	-96.254181
Energy at 298.15K	-96.261338
HF Energy	-96.254181
Nuclear repulsion energy	47.742945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2955	60.82
2	A₁	2997	2863	21.45
3	A₁	1397	1335	73.12
4	A₁	1317	1258	709.66
5	A₁	967	924	94.93
6	A₂	296	283	0.00
7	E	3199	3056	1.46
7	E	3199	3056	1.46
8	E	2905	2776	1528.52
8	E	2905	2776	1529.33
9	E	1496	1429	122.75
9	E	1496	1429	122.71
10	E	1480	1414	2.15
10	E	1480	1414	2.16
11	E	1240	1184	1.79
11	E	1240	1184	1.80
12	E	882	842	86.69
12	E	882	842	86.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.790
N2	0.000	0.000	0.699
H3	0.000	-1.035	-1.133
H4	-0.897	0.518	-1.133
H5	0.897	0.518	-1.133
H6	0.000	0.974	1.081
H7	-0.844	-0.487	1.081
H8	0.844	-0.487	1.081

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4887	1.0908	1.0908	1.0908	2.1088	2.1088	2.1088
N2	1.4887		2.1044	2.1044	2.1044	1.0464	1.0464	1.0464
H3	1.0908	2.1044		1.7931	1.7931	2.9898	2.4317	2.4317
H4	1.0908	2.1044	1.7931		1.7931	2.4317	2.4317	2.9898
H5	1.0908	2.1044	1.7931	1.7931		2.4317	2.9898	2.4317
H6	2.1088	1.0464	2.9898	2.4317	2.4317		1.6875	1.6875
H7	2.1088	1.0464	2.4317	2.4317	2.9898	1.6875		1.6875
H8	2.1088	1.0464	2.4317	2.9898	2.4317	1.6875	1.6875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.387	C1	N2	H7	111.387
C1	N2	H8	111.387	N2	C1	H3	108.357
N2	C1	H4	108.357	N2	C1	H5	108.357
H3	C1	H4	110.562	H3	C1	H5	110.562
H4	C1	H5	110.562	H6	N2	H7	107.490
H6	N2	H8	107.490	H7	N2	H8	107.490

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

using model chemistry: PBE1PBE/6-31+G**

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	-1.852
2	N	0.267
3	H	0.211
4	H	0.211
5	H	0.211
6	H	0.317
7	H	0.317
8	H	0.317

	x	y	z	Total
	0.000	0.000	-1.404	1.404
CHELPG
AIM
ESP

	x	y	z
x	26.999	0.000	0.000
y	0.000	26.975	0.003
z	0.000	0.003	17.260

<r²>	33.759
(<r²>)^1/2	5.810

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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