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	hartrees
Energy at 0K	-139.799832
Energy at 298.15K	-139.802853
HF Energy	-139.799832
Nuclear repulsion energy	37.299300

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	3024	2923	31.32	151.60	0.03	0.06
2	A₁	1490	1441	2.00	2.32	0.50	0.67
3	A₁	1061	1025	102.13	4.22	0.62	0.76
4	E	3101	2997	38.32	53.59	0.75	0.86
4	E	3101	2997	38.32	53.60	0.75	0.86
5	E	1494	1444	3.22	8.58	0.75	0.86
5	E	1494	1444	3.22	8.58	0.75	0.86
6	E	1195	1155	0.95	3.84	0.75	0.86
6	E	1195	1155	0.95	3.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.634
F2	0.000	0.000	0.752
H3	0.000	1.031	-0.990
H4	0.892	-0.515	-0.990
H5	-0.892	-0.515	-0.990

	C1	F2	H3	H4	H5
C1		1.3860	1.0905	1.0905	1.0905
F2	1.3860		2.0245	2.0245	2.0245
H3	1.0905	2.0245		1.7849	1.7849
H4	1.0905	2.0245	1.7849		1.7849
H5	1.0905	2.0245	1.7849	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.088	F2	C1	H4	109.088
F2	C1	H5	109.088	H3	C1	H4	109.851
H3	C1	H5	109.851	H4	C1	H5	109.851

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

using model chemistry: B3LYP/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	0.058
2	F	-0.256
3	H	0.066
4	H	0.066
5	H	0.066

	x	y	z	Total
	0.000	0.000	-1.798	1.798
CHELPG
AIM
ESP	-0.001	0.000	1.821	1.821

<r²>	21.168
(<r²>)^1/2	4.601

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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