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	hartrees
Energy at 0K	-96.357388
Energy at 298.15K	-96.364547
HF Energy	-96.357388
Nuclear repulsion energy	47.697102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2965	72.56
2	A₁	3023	2897	96.53
3	A₁	1388	1331	20.61
4	A₁	1345	1289	853.02
5	A₁	974	934	79.48
6	A₂	289	277	0.00
7	E	3203	3070	0.27
7	E	3203	3070	0.27
8	E	2918	2797	3997.28
8	E	2918	2797	3999.87
9	E	1475	1413	181.67
9	E	1475	1413	181.74
10	E	1459	1398	36.69
10	E	1459	1398	36.66
11	E	1238	1186	0.25
11	E	1238	1186	0.24
12	E	885	848	143.32
12	E	885	848	143.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.792
N2	0.000	0.000	0.700
H3	0.000	-1.038	-1.133
H4	-0.899	0.519	-1.133
H5	0.899	0.519	-1.133
H6	0.000	0.971	1.083
H7	-0.841	-0.486	1.083
H8	0.841	-0.486	1.083

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4927	1.0928	1.0928	1.0928	2.1119	2.1119	2.1119
N2	1.4927		2.1067	2.1067	2.1067	1.0441	1.0441	1.0441
H3	1.0928	2.1067		1.7986	1.7986	2.9913	2.4335	2.4335
H4	1.0928	2.1067	1.7986		1.7986	2.4335	2.4335	2.9913
H5	1.0928	2.1067	1.7986	1.7986		2.4335	2.9913	2.4335
H6	2.1119	1.0441	2.9913	2.4335	2.4335		1.6826	1.6826
H7	2.1119	1.0441	2.4335	2.4335	2.9913	1.6826		1.6826
H8	2.1119	1.0441	2.4335	2.9913	2.4335	1.6826	1.6826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.493	C1	N2	H7	111.493
C1	N2	H8	111.493	N2	C1	H3	108.145
N2	C1	H4	108.145	N2	C1	H5	108.145
H3	C1	H4	110.764	H3	C1	H5	110.764
H4	C1	H5	110.764	H6	N2	H7	107.376
H6	N2	H8	107.376	H7	N2	H8	107.376

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

using model chemistry: mPW1PW91/aug-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	1.030
2	N	-0.169
3	H	-0.149
4	H	-0.149
5	H	-0.149
6	H	-0.138
7	H	-0.138
8	H	-0.138

	x	y	z
x	50.376	0.000	0.000
y	0.000	50.338	-0.016
z	0.000	-0.016	28.434

<r²>	35.346
(<r²>)^1/2	5.945

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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