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	hartrees
Energy at 0K	-96.363932
Energy at 298.15K	-96.371052
HF Energy	-96.363932
Nuclear repulsion energy	47.572080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2940	76.54
2	A₁	2835	2705	2.60
3	A₁	1374	1311	60.11
4	A₁	1272	1213	278.39
5	A₁	933	890	46.27
6	A₂	285	272	0.00
7	E	3180	3034	3.38
7	E	3180	3034	3.36
8	E	2467	2354	4418.92
8	E	2467	2354	4420.54
9	E	1487	1419	1.53
9	E	1487	1419	1.53
10	E	1366	1303	0.46
10	E	1366	1303	0.45
11	E	1214	1158	57.11
11	E	1214	1158	57.16
12	E	873	833	109.91
12	E	873	833	109.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.793
N2	0.000	0.000	0.703
H3	0.000	-1.034	-1.131
H4	-0.895	0.517	-1.131
H5	0.895	0.517	-1.131
H6	0.000	0.988	1.076
H7	-0.856	-0.494	1.076
H8	0.856	-0.494	1.076

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4958	1.0875	1.0875	1.0875	2.1143	2.1143	2.1143
N2	1.4958		2.1048	2.1048	2.1048	1.0566	1.0566	1.0566
H3	1.0875	2.1048		1.7906	1.7906	2.9932	2.4277	2.4277
H4	1.0875	2.1048	1.7906		1.7906	2.4277	2.4277	2.9932
H5	1.0875	2.1048	1.7906	1.7906		2.4277	2.9932	2.4277
H6	2.1143	1.0566	2.9932	2.4277	2.4277		1.7120	1.7120
H7	2.1143	1.0566	2.4277	2.4277	2.9932	1.7120		1.7120
H8	2.1143	1.0566	2.4277	2.9932	2.4277	1.7120	1.7120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.691	C1	N2	H7	110.691
C1	N2	H8	110.691	N2	C1	H3	108.090
N2	C1	H4	108.090	N2	C1	H5	108.090
H3	C1	H4	110.816	H3	C1	H5	110.816
H4	C1	H5	110.816	H6	N2	H7	108.224
H6	N2	H8	108.224	H7	N2	H8	108.224

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

using model chemistry: mPW1PW91/TZVP

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	-0.157
2	N	0.320
3	H	0.086
4	H	0.086
5	H	0.086
6	H	-0.140
7	H	-0.140
8	H	-0.140

	x	y	z
x	16.137	0.000	0.000
y	0.000	16.144	-0.002
z	0.000	-0.002	8.888

<r²>	32.413
(<r²>)^1/2	5.693

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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