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	hartrees
Energy at 0K	-95.822070
Energy at 298.15K
HF Energy	-95.678645
Nuclear repulsion energy	42.085655

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'	3528	3384	0.85	129.12	0.07	0.13
2	A'	3091	2965	29.59	103.43	0.26	0.42
3	A'	3007	2884	81.02	162.89	0.10	0.19
4	A'	1670	1601	19.98	2.50	0.71	0.83
5	A'	1517	1455	6.26	5.05	0.68	0.81
6	A'	1469	1409	2.08	0.57	0.43	0.60
7	A'	1180	1132	5.99	0.22	0.11	0.20
8	A'	1065	1022	12.86	9.84	0.13	0.23
9	A'	831	797	140.38	1.19	0.28	0.44
10	A"	3606	3458	2.64	48.43	0.75	0.86
11	A"	3126	2998	26.63	55.48	0.75	0.86
12	A"	1536	1473	4.40	5.56	0.75	0.86
13	A"	1355	1300	0.05	0.36	0.75	0.86
14	A"	978	938	0.02	0.09	0.75	0.86
15	A"	293	281	30.97	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.049	0.706	0.000
N2	0.049	-0.756	0.000
H3	-0.943	1.167	0.000
H4	0.586	1.062	0.876
H5	0.586	1.062	-0.876
H6	-0.435	-1.115	-0.811
H7	-0.435	-1.115	0.811

	C1	N2	H3	H4	H5	H6	H7
C1		1.4619	1.0942	1.0878	1.0878	2.0511	2.0511
N2	1.4619		2.1640	2.0888	2.0888	1.0103	1.0103
H3	1.0942	2.1640		1.7657	1.7657	2.4746	2.4746
H4	1.0878	2.0888	1.7657		1.7521	2.9376	2.4057
H5	1.0878	2.0888	1.7657	1.7521		2.4057	2.9376
H6	2.0511	1.0103	2.4746	2.9376	2.4057		1.6221
H7	2.0511	1.0103	2.4746	2.4057	2.9376	1.6221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.800	C1	N2	H7	110.800
N2	C1	H3	114.931	N2	C1	H4	109.135
N2	C1	H5	109.135	H3	C1	H4	108.040
H3	C1	H5	108.040	H4	C1	H5	107.294
H6	N2	H7	106.798

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

using model chemistry: B2PLYP=FULLultrafine/aug-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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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	-0.653
2	N	-0.420
3	H	0.271
4	H	0.293
5	H	0.293
6	H	0.108
7	H	0.108

	x	y	z	Total
	-1.252	0.387	0.000	1.310
CHELPG
AIM
ESP

	x	y	z
x	3.699	-0.022	0.000
y	-0.022	4.241	-0.000
z	0.000	-0.000	3.588

<r²>	26.819
(<r²>)^1/2	5.179

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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