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	hartrees
Energy at 0K	-139.596864
Energy at 298.15K	-139.599893
HF Energy	-139.596864
Nuclear repulsion energy	37.426057

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	3059	2909	31.16	117.23	0.04	0.07
2	A₁	1531	1456	7.67	6.50	0.72	0.84
3	A₁	1124	1069	93.79	4.50	0.57	0.72
4	E	3143	2989	48.58	56.63	0.75	0.86
4	E	3143	2989	48.58	56.63	0.75	0.86
5	E	1526	1451	1.94	18.26	0.75	0.86
5	E	1526	1451	1.94	18.26	0.75	0.86
6	E	1210	1151	0.54	7.02	0.75	0.86
6	E	1210	1151	0.54	7.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.626
F2	0.000	0.000	0.749
H3	0.000	1.032	-0.995
H4	0.894	-0.516	-0.995
H5	-0.894	-0.516	-0.995

	C1	F2	H3	H4	H5
C1		1.3744	1.0957	1.0957	1.0957
F2	1.3744		2.0257	2.0257	2.0257
H3	1.0957	2.0257		1.7870	1.7870
H4	1.0957	2.0257	1.7870		1.7870
H5	1.0957	2.0257	1.7870	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.676	F2	C1	H4	109.676
F2	C1	H5	109.676	H3	C1	H4	109.266
H3	C1	H5	109.266	H4	C1	H5	109.266

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

using model chemistry: HSEh1PBE/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	-0.176
2	F	-0.310
3	H	0.162
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	-1.715	1.715
CHELPG
AIM
ESP

<r²>	20.904
(<r²>)^1/2	4.572

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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