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	hartrees
Energy at 0K	-139.625542
Energy at 298.15K	-139.628570
HF Energy	-139.625542
Nuclear repulsion energy	37.464396

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	3050	2923	31.59	124.37	0.04	0.07
2	A₁	1515	1452	3.90	5.02	0.73	0.84
3	A₁	1104	1058	106.02	4.40	0.63	0.77
4	E	3137	3007	50.01	57.48	0.75	0.86
4	E	3137	3007	50.02	57.48	0.75	0.86
5	E	1510	1448	4.21	13.57	0.75	0.86
5	E	1510	1448	4.21	13.57	0.75	0.86
6	E	1210	1160	0.65	5.82	0.75	0.86
6	E	1210	1160	0.65	5.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.628
F2	0.000	0.000	0.747
H3	0.000	1.032	-0.987
H4	0.894	-0.516	-0.987
H5	-0.894	-0.516	-0.987

	C1	F2	H3	H4	H5
C1		1.3749	1.0930	1.0930	1.0930
F2	1.3749		2.0184	2.0184	2.0184
H3	1.0930	2.0184		1.7877	1.7877
H4	1.0930	2.0184	1.7877		1.7877
H5	1.0930	2.0184	1.7877	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.211	F2	C1	H4	109.211
F2	C1	H5	109.211	H3	C1	H4	109.730
H3	C1	H5	109.730	H4	C1	H5	109.730

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

using model chemistry: PBE1PBE/6-311G*

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	-0.348
2	F	-0.272
3	H	0.207
4	H	0.207
5	H	0.207

	x	y	z	Total
	0.000	0.000	-1.856	1.856
CHELPG
AIM
ESP

<r²>	20.951
(<r²>)^1/2	4.577

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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