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	hartrees
Energy at 0K	-95.730281
Energy at 298.15K
HF Energy	-95.730281
Nuclear repulsion energy	41.739237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3407	3372	1.57	102.24	0.11	0.19
2	A'	3001	2970	34.84	86.79	0.27	0.43
3	A'	2894	2865	90.59	124.06	0.17	0.29
4	A'	1618	1601	15.80	9.01	0.66	0.80
5	A'	1448	1433	6.95	19.36	0.68	0.81
6	A'	1408	1394	1.91	6.69	0.61	0.75
7	A'	1150	1138	6.19	2.90	0.57	0.73
8	A'	1048	1037	5.26	7.92	0.30	0.46
9	A'	842	833	138.64	4.10	0.72	0.84
10	A"	3486	3451	0.05	58.89	0.75	0.86
11	A"	3044	3013	27.09	65.49	0.75	0.86
12	A"	1470	1455	2.21	18.96	0.75	0.86
13	A"	1319	1306	0.22	2.75	0.75	0.86
14	A"	954	944	0.07	0.36	0.75	0.86
15	A"	317	314	34.17	1.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.053	0.703	0.000
N2	0.053	-0.765	0.000
H3	-0.944	1.193	0.000
H4	0.600	1.066	0.886
H5	0.600	1.066	-0.886
H6	-0.475	-1.096	-0.812
H7	-0.475	-1.096	0.812

	C1	N2	H3	H4	H5	H6	H7
C1		1.4682	1.1115	1.1028	1.1028	2.0439	2.0439
N2	1.4682		2.1976	2.1064	2.1064	1.0239	1.0239
H3	1.1115	2.1976		1.7853	1.7853	2.4741	2.4741
H4	1.1028	2.1064	1.7853		1.7728	2.9524	2.4162
H5	1.1028	2.1064	1.7853	1.7728		2.4162	2.9524
H6	2.0439	1.0239	2.4741	2.9524	2.4162		1.6236
H7	2.0439	1.0239	2.4741	2.4162	2.9524	1.6236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.890	C1	N2	H7	108.890
N2	C1	H3	116.153	N2	C1	H4	109.201
N2	C1	H5	109.201	H3	C1	H4	107.460
H3	C1	H5	107.460	H4	C1	H5	106.983
H6	N2	H7	104.906

All results from a given calculation for CH₃NH₂ (methyl amine)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.335
2	N	-0.493
3	H	0.104
4	H	0.133
5	H	0.133
6	H	0.229
7	H	0.229

	x	y	z	Total
	-1.245	0.260	0.000	1.271
CHELPG
AIM
ESP

	x	y	z
x	2.780	0.143	0.000
y	0.143	3.422	0.000
z	0.000	0.000	3.084

<r²>	26.722
(<r²>)^1/2	5.169

All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NH₂ (methyl amine)