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	hartrees
Energy at 0K	-139.584772
Energy at 298.15K	-139.587801
HF Energy	-139.584772
Nuclear repulsion energy	37.443775

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	3060	2908	30.73	117.05	0.04	0.07
2	A₁	1532	1455	7.53	6.47	0.73	0.84
3	A₁	1129	1073	93.52	4.50	0.57	0.73
4	E	3144	2988	47.57	56.53	0.75	0.86
4	E	3144	2988	47.57	56.53	0.75	0.86
5	E	1526	1450	2.00	18.22	0.75	0.86
5	E	1526	1450	2.00	18.22	0.75	0.86
6	E	1211	1150	0.52	6.96	0.75	0.86
6	E	1211	1150	0.52	6.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.625
F2	0.000	0.000	0.748
H3	0.000	1.032	-0.994
H4	0.894	-0.516	-0.994
H5	-0.894	-0.516	-0.994

	C1	F2	H3	H4	H5
C1		1.3733	1.0959	1.0959	1.0959
F2	1.3733		2.0250	2.0250	2.0250
H3	1.0959	2.0250		1.7873	1.7873
H4	1.0959	2.0250	1.7873		1.7873
H5	1.0959	2.0250	1.7873	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.681	F2	C1	H4	109.681
F2	C1	H5	109.681	H3	C1	H4	109.261
H3	C1	H5	109.261	H4	C1	H5	109.261

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

using model chemistry: PBE1PBE/6-31G*

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	-0.181
2	F	-0.310
3	H	0.164
4	H	0.164
5	H	0.164

	x	y	z	Total
	0.000	0.000	-1.710	1.710
CHELPG
AIM
ESP

<r²>	20.890
(<r²>)^1/2	4.571

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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