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	hartrees
Energy at 0K	-96.262405
Energy at 298.15K
HF Energy	-96.262405
Nuclear repulsion energy	46.433169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2950	74.40
2	A₁	2301	2256	100.46
3	A₁	1274	1249	143.30
4	A₁	1065	1044	6.95
5	A₁	721	707	12.18
6	A₂	263	258	0.00
7	E	3109	3048	25.01
7	E	3109	3048	25.03
8	E	1484	1455	711.69
8	E	1484	1455	711.47
9	E	1434	1406	823.16
9	E	1434	1406	824.64
10	E	1163	1140	20.85
10	E	1163	1140	20.86
11	E	827	811	38.77
11	E	827	811	38.81
12	E	751i	736i	3731.90
12	E	751i	736i	3735.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.807
N2	0.000	0.000	0.720
H3	0.000	-1.047	-1.132
H4	-0.907	0.524	-1.132
H5	0.907	0.524	-1.132
H6	0.000	1.059	1.066
H7	-0.917	-0.529	1.066
H8	0.917	-0.529	1.066

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5271	1.0964	1.0964	1.0964	2.1514	2.1514	2.1514
N2	1.5271		2.1276	2.1276	2.1276	1.1139	1.1139	1.1139
H3	1.0964	2.1276		1.8137	1.8137	3.0439	2.4371	2.4371
H4	1.0964	2.1276	1.8137		1.8137	2.4371	2.4371	3.0439
H5	1.0964	2.1276	1.8137	1.8137		2.4371	3.0439	2.4371
H6	2.1514	1.1139	3.0439	2.4371	2.4371		1.8340	1.8340
H7	2.1514	1.1139	2.4371	2.4371	3.0439	1.8340		1.8340
H8	2.1514	1.1139	2.4371	3.0439	2.4371	1.8340	1.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.081	C1	N2	H7	108.081
C1	N2	H8	108.081	N2	C1	H3	107.245
N2	C1	H4	107.245	N2	C1	H5	107.245
H3	C1	H4	111.603	H3	C1	H5	111.603
H4	C1	H5	111.603	H6	N2	H7	110.825
H6	N2	H8	110.825	H7	N2	H8	110.825

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

using model chemistry: B97D3/6-31G*

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	-0.359
2	N	-0.342
3	H	0.164
4	H	0.164
5	H	0.164
6	H	0.070
7	H	0.070
8	H	0.070

	x	y	z	Total
	0.000	0.000	-1.030	1.030
CHELPG
AIM
ESP

	x	y	z
x	8.309	0.000	0.000
y	0.000	8.303	-0.000
z	0.000	-0.000	5.399

<r²>	31.894
(<r²>)^1/2	5.647

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

using model chemistry: B97D3/6-31G*

States and conformations

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