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	hartrees
Energy at 0K	-96.280340
Energy at 298.15K	-96.287506
HF Energy	-96.280340
Nuclear repulsion energy	47.859639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	3074	53.67
2	A₁	3015	3015	23.88
3	A₁	1397	1397	20.14
4	A₁	1311	1311	863.60
5	A₁	974	974	87.54
6	A₂	298	298	0.00
7	E	3170	3170	4.12
7	E	3170	3170	4.10
8	E	2900	2900	2009.09
8	E	2900	2900	2013.91
9	E	1487	1487	157.97
9	E	1487	1487	158.46
10	E	1474	1474	4.54
10	E	1474	1474	4.46
11	E	1247	1247	1.18
11	E	1247	1247	1.12
12	E	880	880	145.22
12	E	880	880	145.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.788
N2	0.000	0.000	0.699
H3	0.000	-1.033	-1.129
H4	-0.895	0.517	-1.129
H5	0.895	0.517	-1.129
H6	0.000	0.972	1.076
H7	-0.842	-0.486	1.076
H8	0.842	-0.486	1.076

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4871	1.0879	1.0879	1.0879	2.1021	2.1021	2.1021
N2	1.4871		2.0995	2.0995	2.0995	1.0424	1.0424	1.0424
H3	1.0879	2.0995		1.7895	1.7895	2.9800	2.4224	2.4224
H4	1.0879	2.0995	1.7895		1.7895	2.4224	2.4224	2.9800
H5	1.0879	2.0995	1.7895	1.7895		2.4224	2.9800	2.4224
H6	2.1021	1.0424	2.9800	2.4224	2.4224		1.6834	1.6834
H7	2.1021	1.0424	2.4224	2.4224	2.9800	1.6834		1.6834
H8	2.1021	1.0424	2.4224	2.9800	2.4224	1.6834	1.6834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.194	C1	N2	H7	111.194
C1	N2	H8	111.194	N2	C1	H3	108.249
N2	C1	H4	108.249	N2	C1	H5	108.249
H3	C1	H4	110.665	H3	C1	H5	110.665
H4	C1	H5	110.665	H6	N2	H7	107.695
H6	N2	H8	107.695	H7	N2	H8	107.695

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-1.387
2	N	0.287
3	H	0.186
4	H	0.186
5	H	0.186
6	H	0.180
7	H	0.180
8	H	0.180

	x	y	z	Total
	0.000	0.000	-1.408	1.408
CHELPG
AIM
ESP

	x	y	z
x	33.198	0.000	0.000
y	0.000	33.107	0.024
z	0.000	0.024	19.187

<r²>	33.805
(<r²>)^1/2	5.814

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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