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	hartrees
Energy at 0K	-139.763983
Energy at 298.15K	-139.766977
HF Energy	-139.763983
Nuclear repulsion energy	36.850067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2952	2936	33.64	155.11	0.02	0.05
2	A₁	1441	1433	0.79	0.76	0.10	0.18
3	A₁	980	974	101.65	6.02	0.41	0.58
4	E	3030	3013	30.81	50.13	0.75	0.86
4	E	3030	3013	30.81	50.14	0.75	0.86
5	E	1456	1448	4.63	5.06	0.75	0.86
5	E	1456	1448	4.63	5.06	0.75	0.86
6	E	1155	1149	0.69	2.29	0.75	0.86
6	E	1155	1149	0.69	2.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.647
F2	0.000	0.000	0.763
H3	0.000	1.039	-0.995
H4	0.900	-0.520	-0.995
H5	-0.900	-0.520	-0.995

	C1	F2	H3	H4	H5
C1		1.4092	1.0960	1.0960	1.0960
F2	1.4092		2.0415	2.0415	2.0415
H3	1.0960	2.0415		1.8000	1.8000
H4	1.0960	2.0415	1.8000		1.8000
H5	1.0960	2.0415	1.8000	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.518	F2	C1	H4	108.518
F2	C1	H5	108.518	H3	C1	H4	110.408
H3	C1	H5	110.408	H4	C1	H5	110.408

All results from a given calculation for CH₃F (Methyl fluoride)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.054
2	F	-0.376
3	H	0.143
4	H	0.143
5	H	0.143

	x	y	z	Total
	0.000	0.000	-1.885	1.885
CHELPG
AIM
ESP

<r²>	21.676
(<r²>)^1/2	4.656

All results from a given calculation for CH3F (Methyl fluoride)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃F (Methyl fluoride)