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	hartrees
Energy at 0K	-139.099475
Energy at 298.15K	-139.102487
HF Energy	-139.099475
Nuclear repulsion energy	37.462873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2944	2896	30.86
2	A₁	1452	1428	1.60
3	A₁	1102	1085	98.76
4	E	3029	2979	39.37
4	E	3029	2979	39.36
5	E	1439	1416	6.37
5	E	1439	1416	6.37
6	E	1163	1144	0.00
6	E	1163	1144	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.622
F2	0.000	0.000	0.746
H3	0.000	1.039	-0.993
H4	0.900	-0.519	-0.993
H5	-0.900	-0.519	-0.993

	C1	F2	H3	H4	H5
C1		1.3678	1.1031	1.1031	1.1031
F2	1.3678		2.0254	2.0254	2.0254
H3	1.1031	2.0254		1.7995	1.7995
H4	1.1031	2.0254	1.7995		1.7995
H5	1.1031	2.0254	1.7995	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.640	F2	C1	H4	109.640
F2	C1	H5	109.640	H3	C1	H4	109.301
H3	C1	H5	109.301	H4	C1	H5	109.301

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

using model chemistry: LSDA/6-311G*

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	-0.437
2	F	-0.236
3	H	0.224
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	-1.770	1.770
CHELPG
AIM
ESP

<r²>	21.057
(<r²>)^1/2	4.589

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

using model chemistry: LSDA/6-311G*

States and conformations

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