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	hartrees
Energy at 0K	-96.328737
Energy at 298.15K	-96.335856
HF Energy	-96.328737
Nuclear repulsion energy	47.728082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	3083	81.27
2	A₁	2865	2865	3.64
3	A₁	1366	1366	45.07
4	A₁	1270	1270	288.65
5	A₁	938	938	40.55
6	A₂	288	288	0.00
7	E	3180	3180	3.42
7	E	3180	3180	3.41
8	E	2578	2578	3282.95
8	E	2578	2578	3285.70
9	E	1484	1484	0.36
9	E	1484	1484	0.38
10	E	1393	1393	14.15
10	E	1393	1393	14.02
11	E	1218	1218	23.99
11	E	1218	1218	23.96
12	E	864	864	107.81
12	E	864	864	107.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.792
N2	0.000	0.000	0.700
H3	0.000	-1.032	-1.126
H4	-0.894	0.516	-1.126
H5	0.894	0.516	-1.126
H6	0.000	0.982	1.075
H7	-0.850	-0.491	1.075
H8	0.850	-0.491	1.075

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4920	1.0847	1.0847	1.0847	2.1093	2.1093	2.1093
N2	1.4920		2.0979	2.0979	2.0979	1.0511	1.0511	1.0511
H3	1.0847	2.0979		1.7871	1.7871	2.9836	2.4211	2.4211
H4	1.0847	2.0979	1.7871		1.7871	2.4211	2.4211	2.9836
H5	1.0847	2.0979	1.7871	1.7871		2.4211	2.9836	2.4211
H6	2.1093	1.0511	2.9836	2.4211	2.4211		1.7009	1.7009
H7	2.1093	1.0511	2.4211	2.4211	2.9836	1.7009		1.7009
H8	2.1093	1.0511	2.4211	2.9836	2.4211	1.7009	1.7009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.888	C1	N2	H7	110.888
C1	N2	H8	110.888	N2	C1	H3	107.969
N2	C1	H4	107.969	N2	C1	H5	107.969
H3	C1	H4	110.930	H3	C1	H5	110.930
H4	C1	H5	110.931	H6	N2	H7	108.018
H6	N2	H8	108.018	H7	N2	H8	108.019

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

using model chemistry: B1B95/Def2TZVPP

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	-0.097
2	N	0.579
3	H	0.061
4	H	0.061
5	H	0.061
6	H	-0.222
7	H	-0.222
8	H	-0.222

	x	y	z
x	15.604	0.000	0.000
y	0.000	15.625	-0.002
z	0.000	-0.002	9.397

<r²>	32.374
(<r²>)^1/2	5.690

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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