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	hartrees
Energy at 0K	-139.031654
Energy at 298.15K	-139.034691
HF Energy	-139.031654
Nuclear repulsion energy	36.811994

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	3259	2933	36.99	144.94	0.05	0.09
2	A₁	1606	1446	2.81	3.93	0.62	0.76
3	A₁	1067	960	121.78	11.31	0.38	0.55
4	E	3375	3037	53.42	48.88	0.75	0.86
4	E	3375	3037	53.42	48.88	0.75	0.86
5	E	1641	1477	6.95	16.18	0.75	0.86
5	E	1641	1477	6.95	16.18	0.75	0.86
6	E	1257	1131	1.39	9.84	0.75	0.86
6	E	1257	1131	1.39	9.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.657
F2	0.000	0.000	0.767
H3	0.000	1.027	-0.987
H4	0.889	-0.513	-0.987
H5	-0.889	-0.513	-0.987

	C1	F2	H3	H4	H5
C1		1.4247	1.0783	1.0783	1.0783
F2	1.4247		2.0328	2.0328	2.0328
H3	1.0783	2.0328		1.7783	1.7783
H4	1.0783	2.0328	1.7783		1.7783
H5	1.0783	2.0328	1.7783	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	107.808	F2	C1	H4	107.808
F2	C1	H5	107.808	H3	C1	H4	111.082
H3	C1	H5	111.082	H4	C1	H5	111.082

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

using model chemistry: HF/LANL2DZ

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	-0.163
2	F	-0.406
3	H	0.190
4	H	0.190
5	H	0.190

	x	y	z	Total
	0.000	0.000	-2.815	2.815
CHELPG
AIM
ESP

<r²>	21.462
(<r²>)^1/2	4.633

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

using model chemistry: HF/LANL2DZ

States and conformations

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