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	hartrees
Energy at 0K	-139.718352
Energy at 298.15K
HF Energy	-139.566682
Nuclear repulsion energy	37.295140

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	3067	2941	33.20	169.96	0.02	0.04
2	A₁	1498	1437	1.07	0.56	0.07	0.13
3	A₁	1053	1010	109.66	6.10	0.39	0.56
4	E	3150	3021	26.37	43.47	0.75	0.86
4	E	3150	3021	26.38	43.59	0.75	0.86
5	E	1517	1455	5.06	4.01	0.75	0.86
5	E	1517	1455	5.05	4.01	0.75	0.86
6	E	1205	1156	1.28	1.56	0.75	0.86
6	E	1205	1156	1.28	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.637
F2	0.000	0.000	0.753
H3	0.000	1.030	-0.985
H4	0.892	-0.515	-0.985
H5	-0.892	-0.515	-0.985

	C1	F2	H3	H4	H5
C1		1.3895	1.0868	1.0868	1.0868
F2	1.3895		2.0195	2.0195	2.0195
H3	1.0868	2.0195		1.7833	1.7833
H4	1.0868	2.0195	1.7833		1.7833
H5	1.0868	2.0195	1.7833	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.664	F2	C1	H4	108.664
F2	C1	H5	108.664	H3	C1	H4	110.266
H3	C1	H5	110.266	H4	C1	H5	110.266

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

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	-0.441
2	F	-0.376
3	H	0.272
4	H	0.272
5	H	0.272

	x	y	z	Total
	0.000	0.000	-1.887	1.887
CHELPG
AIM
ESP

<r²>	21.260
(<r²>)^1/2	4.611

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

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

States and conformations

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