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	hartrees
Energy at 0K	-95.169852
Energy at 298.15K
HF Energy	-95.101993
Nuclear repulsion energy	41.586834

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'	3436	3436	2.38	101.83	0.12	0.22
2	A'	3103	3103	36.25	80.97	0.22	0.36
3	A'	2981	2981	99.94	116.10	0.23	0.38
4	A'	1749	1749	15.30	12.91	0.66	0.80
5	A'	1588	1588	11.24	29.31	0.71	0.83
6	A'	1521	1521	1.64	11.60	0.61	0.76
7	A'	1185	1185	6.37	7.58	0.49	0.66
8	A'	1045	1045	3.82	8.47	0.48	0.64
9	A'	738	738	225.37	8.12	0.34	0.50
10	A"	3532	3532	1.09	61.05	0.75	0.86
11	A"	3144	3144	31.41	65.41	0.75	0.86
12	A"	1613	1613	1.70	26.90	0.75	0.86
13	A"	1383	1383	0.52	6.38	0.75	0.86
14	A"	1000	1000	0.11	1.15	0.75	0.86
15	A"	328	328	53.91	4.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.045	0.718	0.000
N2	0.045	-0.766	0.000
H3	-0.947	1.200	0.000
H4	0.588	1.068	0.881
H5	0.588	1.068	-0.881
H6	-0.408	-1.143	-0.833
H7	-0.408	-1.143	0.833

	C1	N2	H3	H4	H5	H6	H7
C1		1.4840	1.1027	1.0925	1.0925	2.0896	2.0896
N2	1.4840		2.2016	2.1055	2.1055	1.0211	1.0211
H3	1.1027	2.2016		1.7749	1.7749	2.5448	2.5448
H4	1.0925	2.1055	1.7749		1.7626	2.9703	2.4258
H5	1.0925	2.1055	1.7749	1.7626		2.4258	2.9703
H6	2.0896	1.0211	2.5448	2.9703	2.4258		1.6668
H7	2.0896	1.0211	2.5448	2.4258	2.9703	1.6668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.721	C1	N2	H7	111.721
N2	C1	H3	115.885	N2	C1	H4	108.662
N2	C1	H5	108.662	H3	C1	H4	107.900
H3	C1	H5	107.900	H4	C1	H5	107.542
H6	N2	H7	109.416

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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	-0.399
2	N	-0.671
3	H	0.151
4	H	0.196
5	H	0.196
6	H	0.263
7	H	0.263

	x	y	z	Total
	-1.435	0.324	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	2.082	0.151	0.000
y	0.151	2.847	-0.000
z	0.000	-0.000	2.665

<r²>	26.960
(<r²>)^1/2	5.192

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

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