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	hartrees
Energy at 0K	-96.273272
Energy at 298.15K	-96.280305
HF Energy	-96.273272
Nuclear repulsion energy	47.298431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2955	82.72
2	A₁	2652	2549	74.97
3	A₁	1311	1260	124.86
4	A₁	1169	1123	96.95
5	A₁	914	878	58.25
6	A₂	287	276	0.00
7	E	3184	3061	12.15
7	E	3184	3061	12.14
8	E	1990	1913	4623.63
8	E	1990	1913	4633.63
9	E	1437	1382	28.77
9	E	1437	1382	28.69
10	E	1261	1212	1.47
10	E	1261	1212	1.44
11	E	1078	1036	549.55
11	E	1078	1036	548.55
12	E	836	803	151.26
12	E	836	803	151.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.791
N2	0.000	0.000	0.701
H3	0.000	-1.043	-1.126
H4	-0.903	0.521	-1.126
H5	0.903	0.521	-1.126
H6	0.000	1.011	1.073
H7	-0.876	-0.505	1.073
H8	0.876	-0.505	1.073

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.4924	1.0954	1.0954	1.0954	2.1207	2.1207	2.1207
N2	1.4924		2.1042	2.1042	2.1042	1.0772	1.0772	1.0772
H3	1.0954	2.1042		1.8064	1.8064	3.0092	2.4275	2.4275
H4	1.0954	2.1042	1.8064		1.8064	2.4275	2.4275	3.0092
H5	1.0954	2.1042	1.8064	1.8064		2.4275	3.0092	2.4275
H6	2.1207	1.0772	3.0092	2.4275	2.4275		1.7510	1.7510
H7	2.1207	1.0772	2.4275	2.4275	3.0092	1.7510		1.7510
H8	2.1207	1.0772	2.4275	3.0092	2.4275	1.7510	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.194	C1	N2	H7	110.194
C1	N2	H8	110.194	N2	C1	H3	107.816
N2	C1	H4	107.816	N2	C1	H5	107.816
H3	C1	H4	111.074	H3	C1	H5	111.074
H4	C1	H5	111.074	H6	N2	H7	108.739
H6	N2	H8	108.739	H7	N2	H8	108.739

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

using model chemistry: B1B95/cc-pVDZ

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	0.006
2	N	0.195
3	H	0.037
4	H	0.037
5	H	0.037
6	H	-0.104
7	H	-0.104
8	H	-0.104

	x	y	z	Total
	0.000	0.000	-1.210	1.210
CHELPG
AIM
ESP

	x	y	z
x	11.381	0.000	0.000
y	0.000	11.365	-0.001
z	0.000	-0.001	7.087

<r²>	31.615
(<r²>)^1/2	5.623

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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