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	hartrees
Energy at 0K	-139.804431
Energy at 298.15K	-139.807448
HF Energy	-139.804431
Nuclear repulsion energy	37.220325

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	3032	2934	33.47	173.84	0.02	0.04
2	A₁	1481	1433	0.85	0.67	0.07	0.13
3	A₁	1042	1008	111.40	5.58	0.43	0.60
4	E	3112	3011	28.43	46.35	0.75	0.86
4	E	3112	3011	28.43	46.37	0.75	0.86
5	E	1494	1446	5.22	4.20	0.75	0.86
5	E	1494	1446	5.22	4.20	0.75	0.86
6	E	1191	1152	1.13	1.59	0.75	0.86
6	E	1191	1152	1.13	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.638
F2	0.000	0.000	0.754
H3	0.000	1.032	-0.987
H4	0.894	-0.516	-0.987
H5	-0.894	-0.516	-0.987

	C1	F2	H3	H4	H5
C1		1.3919	1.0895	1.0895	1.0895
F2	1.3919		2.0239	2.0239	2.0239
H3	1.0895	2.0239		1.7877	1.7877
H4	1.0895	2.0239	1.7877		1.7877
H5	1.0895	2.0239	1.7877	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.686	F2	C1	H4	108.686
F2	C1	H5	108.686	H3	C1	H4	110.245
H3	C1	H5	110.245	H4	C1	H5	110.245

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.323
2	F	-0.387
3	H	0.237
4	H	0.237
5	H	0.237

	x	y	z	Total
	0.000	0.000	-1.872	1.872
CHELPG
AIM
ESP

<r²>	21.326
(<r²>)^1/2	4.618

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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