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	hartrees
Energy at 0K	-96.259002
Energy at 298.15K	-96.266024
HF Energy	-96.259002
Nuclear repulsion energy	47.123303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2961	105.26
2	A₁	2679	2661	43.13
3	A₁	1297	1288	92.67
4	A₁	1180	1172	199.73
5	A₁	871	865	37.73
6	A₂	268	266	0.00
7	E	3073	3051	11.48
7	E	3073	3051	11.47
8	E	2297	2281	3508.78
8	E	2297	2281	3509.25
9	E	1415	1405	4.19
9	E	1415	1405	4.19
10	E	1283	1274	1.88
10	E	1283	1274	1.88
11	E	1152	1145	100.82
11	E	1152	1145	100.79
12	E	831	826	79.84
12	E	831	826	79.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
N2	0.000	0.000	0.709
H3	0.000	-1.044	-1.133
H4	-0.904	0.522	-1.133
H5	0.904	0.522	-1.133
H6	0.000	1.004	1.080
H7	-0.870	-0.502	1.080
H8	0.870	-0.502	1.080

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5102	1.0957	1.0957	1.0957	2.1325	2.1325	2.1325
N2	1.5102		2.1175	2.1175	2.1175	1.0706	1.0706	1.0706
H3	1.0957	2.1175		1.8087	1.8087	3.0157	2.4389	2.4389
H4	1.0957	2.1175	1.8087		1.8087	2.4389	2.4389	3.0157
H5	1.0957	2.1175	1.8087	1.8087		2.4389	3.0157	2.4389
H6	2.1325	1.0706	3.0157	2.4389	2.4389		1.7394	1.7394
H7	2.1325	1.0706	2.4389	2.4389	3.0157	1.7394		1.7394
H8	2.1325	1.0706	2.4389	3.0157	2.4389	1.7394	1.7394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.280	C1	N2	H7	110.280
C1	N2	H8	110.280	N2	C1	H3	107.632
N2	C1	H4	107.632	N2	C1	H5	107.632
H3	C1	H4	111.247	H3	C1	H5	111.247
H4	C1	H5	111.247	H6	N2	H7	108.651
H6	N2	H8	108.651	H7	N2	H8	108.651

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.138
2	N	0.344
3	H	0.074
4	H	0.074
5	H	0.074
6	H	-0.143
7	H	-0.143
8	H	-0.143

	x	y	z
x	15.001	0.000	0.000
y	0.000	14.999	-0.000
z	0.000	-0.000	9.618

<r²>	32.586
(<r²>)^1/2	5.708

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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