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	hartrees
Energy at 0K	-138.974222
Energy at 298.15K	-138.977243
HF Energy	-138.974222
Nuclear repulsion energy	36.630437

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	3033	2918	24.21	105.74	0.03	0.06
2	A₁	1562	1503	5.47	8.33	0.73	0.84
3	A₁	1055	1015	48.63	4.30	0.53	0.69
4	E	3088	2971	55.50	55.04	0.75	0.86
4	E	3088	2971	55.50	55.04	0.75	0.86
5	E	1566	1506	2.38	23.90	0.75	0.86
5	E	1566	1506	2.38	23.90	0.75	0.86
6	E	1186	1141	0.00	8.73	0.75	0.86
6	E	1186	1141	0.00	8.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.646
F2	0.000	0.000	0.772
H3	0.000	1.028	-1.026
H4	0.890	-0.514	-1.026
H5	-0.890	-0.514	-1.026

	C1	F2	H3	H4	H5
C1		1.4180	1.0961	1.0961	1.0961
F2	1.4180		2.0717	2.0717	2.0717
H3	1.0961	2.0717		1.7802	1.7802
H4	1.0961	2.0717	1.7802		1.7802
H5	1.0961	2.0717	1.7802	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	110.331	F2	C1	H4	110.331
F2	C1	H5	110.331	H3	C1	H4	108.598
H3	C1	H5	108.598	H4	C1	H5	108.598

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

using model chemistry: B3LYP/3-21G*

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	-0.250
2	F	-0.303
3	H	0.184
4	H	0.184
5	H	0.184

	x	y	z	Total
	0.000	0.000	-1.879	1.879
CHELPG
AIM
ESP

<r²>	21.553
(<r²>)^1/2	4.643

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

using model chemistry: B3LYP/3-21G*

States and conformations

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