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	hartrees
Energy at 0K	-139.654899
Energy at 298.15K	-139.657908
HF Energy	-139.654899
Nuclear repulsion energy	36.539718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2938	21.86
2	A₁	1516	1452	1.99
3	A₁	1026	982	62.60
4	E	3169	3035	41.12
4	E	3169	3035	41.11
5	E	1533	1468	5.10
5	E	1533	1468	5.10
6	E	1167	1118	0.00
6	E	1167	1118	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.655
F2	0.000	0.000	0.773
H3	0.000	1.034	-1.009
H4	0.895	-0.517	-1.009
H5	-0.895	-0.517	-1.009

	C1	F2	H3	H4	H5
C1		1.4287	1.0926	1.0926	1.0926
F2	1.4287		2.0603	2.0603	2.0603
H3	1.0926	2.0603		1.7908	1.7908
H4	1.0926	2.0603	1.7908		1.7908
H5	1.0926	2.0603	1.7908	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.872	F2	C1	H4	108.872
F2	C1	H5	108.872	H3	C1	H4	110.064
H3	C1	H5	110.064	H4	C1	H5	110.064

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	-0.146
2	F	-0.358
3	H	0.168
4	H	0.168
5	H	0.168

	x	y	z	Total
	0.000	0.000	-2.248	2.248
CHELPG
AIM
ESP

<r²>	21.596
(<r²>)^1/2	4.647

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)