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	hartrees
Energy at 0K	-139.687065
Energy at 298.15K	-139.690091
HF Energy	-139.687065
Nuclear repulsion energy	37.361137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2909	31.86
2	A₁	1513	1450	6.72
3	A₁	1111	1065	92.74
4	E	3120	2990	48.65
4	E	3120	2990	48.65
5	E	1503	1440	1.91
5	E	1503	1440	1.91
6	E	1201	1151	0.46
6	E	1201	1151	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.627
F2	0.000	0.000	0.751
H3	0.000	1.031	-0.998
H4	0.893	-0.516	-0.998
H5	-0.893	-0.516	-0.998

	C1	F2	H3	H4	H5
C1		1.3778	1.0958	1.0958	1.0958
F2	1.3778		2.0297	2.0297	2.0297
H3	1.0958	2.0297		1.7862	1.7862
H4	1.0958	2.0297	1.7862		1.7862
H5	1.0958	2.0297	1.7862	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.758	F2	C1	H4	109.758
F2	C1	H5	109.758	H3	C1	H4	109.183
H3	C1	H5	109.183	H4	C1	H5	109.183

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

using model chemistry: B3PW91/6-31G**

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	-0.049
2	F	-0.317
3	H	0.122
4	H	0.122
5	H	0.122

	x	y	z	Total
	0.000	0.000	-1.707	1.707
CHELPG
AIM
ESP

<r²>	20.941
(<r²>)^1/2	4.576

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

using model chemistry: B3PW91/6-31G**

States and conformations

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