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	hartrees
Energy at 0K	-31.607547
Energy at 298.15K	-31.610534
HF Energy	-31.607547
Nuclear repulsion energy	22.193488

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	3053	2957	35.95	151.03	0.04	0.08
2	A₁	1475	1429	0.49	4.85	0.65	0.78
3	A₁	968	937	75.18	10.88	0.39	0.56
4	E	3171	3071	67.29	59.67	0.75	0.86
4	E	3171	3071	67.31	59.67	0.75	0.86
5	E	1488	1441	6.23	16.28	0.75	0.86
5	E	1488	1441	6.23	16.28	0.75	0.86
6	E	1140	1104	0.02	10.39	0.75	0.86
6	E	1140	1104	0.02	10.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.670
F2	0.000	0.000	0.783
H3	0.000	1.048	-1.009
H4	0.907	-0.524	-1.009
H5	-0.907	-0.524	-1.009

	C1	F2	H3	H4	H5
C1		1.4531	1.1010	1.1010	1.1010
F2	1.4531		2.0754	2.0754	2.0754
H3	1.1010	2.0754		1.8147	1.8147
H4	1.1010	2.0754	1.8147		1.8147
H5	1.1010	2.0754	1.8147	1.8147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	107.902	F2	C1	H4	107.902
F2	C1	H5	107.902	H3	C1	H4	110.994
H3	C1	H5	110.994	H4	C1	H5	110.994

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

using model chemistry: B3LYP/CEP-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	-0.288
2	F	-0.282
3	H	0.190
4	H	0.190
5	H	0.190

	x	y	z	Total
	0.000	0.000	-2.630	2.630
CHELPG
AIM
ESP

<r²>	19.841
(<r²>)^1/2	4.454

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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