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	hartrees
Energy at 0K	-139.637918
Energy at 298.15K	-139.640945
HF Energy	-139.637918
Nuclear repulsion energy	37.428444

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	3049	2926	31.58	124.82	0.04	0.07
2	A₁	1513	1452	3.78	4.96	0.72	0.84
3	A₁	1095	1050	105.86	4.45	0.63	0.77
4	E	3136	3010	50.19	57.69	0.75	0.86
4	E	3136	3010	50.19	57.69	0.75	0.86
5	E	1510	1449	4.23	13.48	0.75	0.86
5	E	1510	1449	4.23	13.48	0.75	0.86
6	E	1209	1160	0.63	5.88	0.75	0.86
6	E	1209	1160	0.63	5.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.629
F2	0.000	0.000	0.748
H3	0.000	1.032	-0.988
H4	0.894	-0.516	-0.988
H5	-0.894	-0.516	-0.988

	C1	F2	H3	H4	H5
C1		1.3772	1.0927	1.0927	1.0927
F2	1.3772		2.0196	2.0196	2.0196
H3	1.0927	2.0196		1.7877	1.7877
H4	1.0927	2.0196	1.7877		1.7877
H5	1.0927	2.0196	1.7877	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.162	F2	C1	H4	109.162
F2	C1	H5	109.162	H3	C1	H4	109.779
H3	C1	H5	109.779	H4	C1	H5	109.779

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

using model chemistry: HSEh1PBE/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	-0.347
2	F	-0.274
3	H	0.207
4	H	0.207
5	H	0.207

	x	y	z	Total
	0.000	0.000	-1.869	1.869
CHELPG
AIM
ESP

<r²>	20.977
(<r²>)^1/2	4.580

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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