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	hartrees
Energy at 0K	-139.701353
Energy at 298.15K	-139.704371
HF Energy	-139.701353
Nuclear repulsion energy	37.202549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	2931	35.18
2	A₁	1484	1425	2.43
3	A₁	1068	1026	115.53
4	E	3150	3024	31.43
4	E	3150	3024	31.43
5	E	1494	1434	5.09
5	E	1494	1434	5.09
6	E	1190	1143	0.54
6	E	1190	1143	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.637
F2	0.000	0.000	0.754
H3	0.000	1.036	-0.988
H4	0.897	-0.518	-0.988
H5	-0.897	-0.518	-0.988

	C1	F2	H3	H4	H5
C1		1.3900	1.0938	1.0938	1.0938
F2	1.3900		2.0260	2.0260	2.0260
H3	1.0938	2.0260		1.7943	1.7943
H4	1.0938	2.0260	1.7943		1.7943
H5	1.0938	2.0260	1.7943	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.724	F2	C1	H4	108.724
F2	C1	H5	108.724	H3	C1	H4	110.208
H3	C1	H5	110.208	H4	C1	H5	110.208

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

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

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	-0.165
2	F	-0.306
3	H	0.157
4	H	0.157
5	H	0.157

	x	y	z	Total
	0.000	0.000	-2.035	2.035
CHELPG
AIM
ESP

<r²>	21.260
(<r²>)^1/2	4.611

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

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

States and conformations

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