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	hartrees
Energy at 0K	-96.236448
Energy at 298.15K	-96.243479
HF Energy	-96.236448
Nuclear repulsion energy	46.999799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2983	2952	116.22
2	A₁	2630	2603	71.64
3	A₁	1296	1282	127.94
4	A₁	1201	1189	156.67
5	A₁	870	861	37.75
6	A₂	278	275	0.00
7	E	3081	3049	19.34
7	E	3081	3049	19.34
8	E	2161	2138	3861.70
8	E	2161	2138	3861.79
9	E	1431	1417	14.52
9	E	1431	1417	14.52
10	E	1304	1290	9.69
10	E	1304	1290	9.69
11	E	1146	1134	181.09
11	E	1146	1134	181.08
12	E	838	830	88.21
12	E	838	830	88.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.802
N2	0.000	0.000	0.710
H3	0.000	-1.046	-1.134
H4	-0.906	0.523	-1.134
H5	0.906	0.523	-1.134
H6	0.000	1.011	1.083
H7	-0.875	-0.505	1.083
H8	0.875	-0.505	1.083

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5117	1.0975	1.0975	1.0975	2.1387	2.1387	2.1387
N2	1.5117		2.1200	2.1200	2.1200	1.0773	1.0773	1.0773
H3	1.0975	2.1200		1.8116	1.8116	3.0242	2.4443	2.4443
H4	1.0975	2.1200	1.8116		1.8116	2.4443	2.4443	3.0242
H5	1.0975	2.1200	1.8116	1.8116		2.4443	3.0242	2.4443
H6	2.1387	1.0773	3.0242	2.4443	2.4443		1.7504	1.7504
H7	2.1387	1.0773	2.4443	2.4443	3.0242	1.7504		1.7504
H8	2.1387	1.0773	2.4443	3.0242	2.4443	1.7504	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.270	C1	N2	H7	110.270
C1	N2	H8	110.270	N2	C1	H3	107.629
N2	C1	H4	107.629	N2	C1	H5	107.629
H3	C1	H4	111.249	H3	C1	H5	111.249
H4	C1	H5	111.249	H6	N2	H7	108.660
H6	N2	H8	108.660	H7	N2	H8	108.660

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.467
2	N	-0.485
3	H	0.213
4	H	0.213
5	H	0.213
6	H	0.104
7	H	0.104
8	H	0.104

	x	y	z	Total
	0.000	0.000	-1.289	1.289
CHELPG
AIM
ESP

	x	y	z
x	13.601	0.000	0.000
y	0.000	13.600	-0.001
z	0.000	-0.001	8.706

<r²>	32.459
(<r²>)^1/2	5.697

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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