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	hartrees
Energy at 0K	-139.039736
Energy at 298.15K	-139.042797
HF Energy	-139.039736
Nuclear repulsion energy	37.772858

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	3203	2891	31.27	123.39	0.04	0.08
2	A₁	1637	1478	10.90	4.46	0.75	0.85
3	A₁	1186	1071	126.50	5.53	0.53	0.69
4	E	3286	2966	59.81	56.59	0.75	0.86
4	E	3286	2966	59.81	56.59	0.75	0.86
5	E	1633	1474	1.10	15.60	0.75	0.86
5	E	1633	1474	1.10	15.60	0.75	0.86
6	E	1307	1180	3.11	6.23	0.75	0.86
6	E	1307	1180	3.11	6.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.623
F2	0.000	0.000	0.742
H3	0.000	1.023	-0.979
H4	0.886	-0.511	-0.979
H5	-0.886	-0.511	-0.979

	C1	F2	H3	H4	H5
C1		1.3646	1.0828	1.0828	1.0828
F2	1.3646		2.0013	2.0013	2.0013
H3	1.0828	2.0013		1.7714	1.7714
H4	1.0828	2.0013	1.7714		1.7714
H5	1.0828	2.0013	1.7714	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.178	F2	C1	H4	109.178
F2	C1	H5	109.178	H3	C1	H4	109.763
H3	C1	H5	109.763	H4	C1	H5	109.763

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

using model chemistry: HF/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	0.087
2	F	-0.407
3	H	0.107
4	H	0.107
5	H	0.107

	x	y	z	Total
	0.000	0.000	-1.981	1.981
CHELPG
AIM
ESP

<r²>	20.678
(<r²>)^1/2	4.547

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

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

States and conformations

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