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	hartrees
Energy at 0K	-31.050616
Energy at 298.15K	-31.053659
HF Energy	-31.050616
Nuclear repulsion energy	22.632403

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	3193	2913	32.55	140.31	0.05	0.09
2	A₁	1597	1457	5.38	4.61	0.72	0.84
3	A₁	1069	976	130.76	11.18	0.43	0.60
4	E	3319	3028	47.78	51.00	0.75	0.86
4	E	3319	3028	47.78	51.00	0.75	0.86
5	E	1625	1483	5.48	14.76	0.75	0.86
5	E	1625	1483	5.48	14.76	0.75	0.86
6	E	1258	1148	1.92	10.18	0.75	0.86
6	E	1258	1148	1.92	10.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.657
F2	0.000	0.000	0.767
H3	0.000	1.030	-0.987
H4	0.892	-0.515	-0.987
H5	-0.892	-0.515	-0.987

	C1	F2	H3	H4	H5
C1		1.4240	1.0812	1.0812	1.0812
F2	1.4240		2.0340	2.0340	2.0340
H3	1.0812	2.0340		1.7832	1.7832
H4	1.0812	2.0340	1.7832		1.7832
H5	1.0812	2.0340	1.7832	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	107.781	F2	C1	H4	107.781
F2	C1	H5	107.781	H3	C1	H4	111.107
H3	C1	H5	111.107	H4	C1	H5	111.107

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

using model chemistry: HF/CEP-121G

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	-0.083
2	F	-0.377
3	H	0.153
4	H	0.153
5	H	0.153

	x	y	z	Total
	0.000	0.000	-2.764	2.764
CHELPG
AIM
ESP

<r²>	19.462
(<r²>)^1/2	4.412

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

using model chemistry: HF/CEP-121G

States and conformations

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