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	hartrees
Energy at 0K	-139.058234
Energy at 298.15K	-139.061249
HF Energy	-139.058234
Nuclear repulsion energy	37.473216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2947	2892	32.67
2	A₁	1460	1432	5.19
3	A₁	1139	1118	87.24
4	E	3029	2972	39.93
4	E	3029	2972	39.92
5	E	1436	1409	3.05
5	E	1436	1409	3.05
6	E	1162	1140	0.00
6	E	1162	1140	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.617
F2	0.000	0.000	0.746
H3	0.000	1.037	-1.004
H4	0.898	-0.518	-1.004
H5	-0.898	-0.518	-1.004

	C1	F2	H3	H4	H5
C1		1.3637	1.1064	1.1064	1.1064
F2	1.3637		2.0339	2.0339	2.0339
H3	1.1064	2.0339		1.7957	1.7957
H4	1.1064	2.0339	1.7957		1.7957
H5	1.1064	2.0339	1.7957	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	110.431	F2	C1	H4	110.431
F2	C1	H5	110.431	H3	C1	H4	108.495
H3	C1	H5	108.495	H4	C1	H5	108.495

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

using model chemistry: LSDA/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	-0.136
2	F	-0.264
3	H	0.133
4	H	0.133
5	H	0.133

	x	y	z	Total
	0.000	0.000	-1.556	1.556
CHELPG
AIM
ESP

<r²>	20.955
(<r²>)^1/2	4.578

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

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

States and conformations

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