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	hartrees
Energy at 0K	-139.617350
Energy at 298.15K	-139.620372
HF Energy	-139.509396
Nuclear repulsion energy	37.191450

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	3054	2925	29.34	140.08	0.04	0.07
2	A₁	1492	1429	7.01	3.95	0.64	0.78
3	A₁	1083	1037	97.09	4.59	0.61	0.76
4	E	3146	3013	43.52	62.82	0.75	0.86
4	E	3146	3013	43.53	62.82	0.75	0.86
5	E	1485	1422	2.39	13.89	0.75	0.86
5	E	1485	1422	2.39	13.89	0.75	0.86
6	E	1193	1143	1.54	5.02	0.75	0.86
6	E	1193	1143	1.54	5.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.631
F2	0.000	0.000	0.753
H3	0.000	1.038	-0.998
H4	0.899	-0.519	-0.998
H5	-0.899	-0.519	-0.998

	C1	F2	H3	H4	H5
C1		1.3845	1.1011	1.1011	1.1011
F2	1.3845		2.0359	2.0359	2.0359
H3	1.1011	2.0359		1.7982	1.7982
H4	1.1011	2.0359	1.7982		1.7982
H5	1.1011	2.0359	1.7982	1.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.464	F2	C1	H4	109.464
F2	C1	H5	109.464	H3	C1	H4	109.479
H3	C1	H5	109.479	H4	C1	H5	109.479

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.184
2	F	-0.268
3	H	0.028
4	H	0.028
5	H	0.028

	x	y	z	Total
	0.000	0.000	-1.764	1.764
CHELPG
AIM
ESP

<r²>	21.156
(<r²>)^1/2	4.600

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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