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	hartrees
Energy at 0K	-139.664425
Energy at 298.15K	-139.667438
HF Energy	-139.664425
Nuclear repulsion energy	36.572333

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	3080	3080	20.22	124.66	0.04	0.07
2	A₁	1527	1527	1.87	6.24	0.73	0.85
3	A₁	1030	1030	64.94	6.29	0.50	0.66
4	E	3183	3183	39.86	56.15	0.75	0.86
4	E	3183	3183	39.87	56.16	0.75	0.86
5	E	1543	1543	5.42	19.86	0.75	0.86
5	E	1543	1543	5.43	19.85	0.75	0.86
6	E	1176	1176	0.03	10.32	0.75	0.86
6	E	1176	1176	0.03	10.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.656
F2	0.000	0.000	0.772
H3	0.000	1.033	-1.006
H4	0.895	-0.517	-1.006
H5	-0.895	-0.517	-1.006

	C1	F2	H3	H4	H5
C1		1.4280	1.0913	1.0913	1.0913
F2	1.4280		2.0569	2.0569	2.0569
H3	1.0913	2.0569		1.7901	1.7901
H4	1.0913	2.0569	1.7901		1.7901
H5	1.0913	2.0569	1.7901	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.730	F2	C1	H4	108.730
F2	C1	H5	108.730	H3	C1	H4	110.202
H3	C1	H5	110.202	H4	C1	H5	110.202

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

using model chemistry: wB97X-D/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	-0.134
2	F	-0.367
3	H	0.167
4	H	0.167
5	H	0.167

	x	y	z	Total
	0.000	0.000	-2.317	2.317
CHELPG
AIM
ESP

<r²>	21.555
(<r²>)^1/2	4.643

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

using model chemistry: wB97X-D/6-31G

States and conformations

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