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	hartrees
Energy at 0K	-139.745539
Energy at 298.15K	-139.748528
HF Energy	-139.745539
Nuclear repulsion energy	36.220340

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	3060	2941	32.39	132.53	0.04	0.07
2	A₁	1483	1426	0.14	4.59	0.71	0.83
3	A₁	976	938	71.94	8.33	0.38	0.55
4	E	3175	3052	48.01	47.00	0.75	0.86
4	E	3175	3052	48.01	47.00	0.75	0.86
5	E	1498	1440	8.70	16.03	0.75	0.86
5	E	1498	1440	8.70	16.03	0.75	0.86
6	E	1142	1098	0.01	9.87	0.75	0.86
6	E	1142	1098	0.01	9.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.667
F2	0.000	0.000	0.781
H3	0.000	1.040	-1.009
H4	0.901	-0.520	-1.009
H5	-0.901	-0.520	-1.009

	C1	F2	H3	H4	H5
C1		1.4478	1.0949	1.0949	1.0949
F2	1.4478		2.0700	2.0700	2.0700
H3	1.0949	2.0700		1.8016	1.8016
H4	1.0949	2.0700	1.8016		1.8016
H5	1.0949	2.0700	1.8016	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.193	F2	C1	H4	108.193
F2	C1	H5	108.193	H3	C1	H4	110.718
H3	C1	H5	110.718	H4	C1	H5	110.718

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

using model chemistry: B3LYP/SDD

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	-0.321
2	F	-0.304
3	H	0.208
4	H	0.208
5	H	0.208

	x	y	z	Total
	0.000	0.000	-2.544	2.544
CHELPG
AIM
ESP

<r²>	21.849
(<r²>)^1/2	4.674

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

using model chemistry: B3LYP/SDD

States and conformations

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