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	hartrees
Energy at 0K	-138.931745
Energy at 298.15K	-138.934749
HF Energy	-138.931745
Nuclear repulsion energy	36.305996

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	2936	2917	31.18	108.59	0.03	0.06
2	A₁	1530	1520	7.27	9.63	0.71	0.83
3	A₁	1010	1004	46.12	3.65	0.56	0.72
4	E	2982	2963	68.03	58.20	0.75	0.86
4	E	2982	2963	68.03	58.20	0.75	0.86
5	E	1524	1515	1.51	25.13	0.75	0.86
5	E	1524	1515	1.51	25.13	0.75	0.86
6	E	1156	1148	0.03	9.44	0.75	0.86
6	E	1156	1148	0.03	9.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.650
F2	0.000	0.000	0.780
H3	0.000	1.035	-1.039
H4	0.896	-0.517	-1.039
H5	-0.896	-0.517	-1.039

	C1	F2	H3	H4	H5
C1		1.4304	1.1054	1.1054	1.1054
F2	1.4304		2.0932	2.0932	2.0932
H3	1.1054	2.0932		1.7920	1.7920
H4	1.1054	2.0932	1.7920		1.7920
H5	1.1054	2.0932	1.7920	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	110.613	F2	C1	H4	110.613
F2	C1	H5	110.613	H3	C1	H4	108.306
H3	C1	H5	108.306	H4	C1	H5	108.306

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

using model chemistry: BLYP/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	-0.248
2	F	-0.268
3	H	0.172
4	H	0.172
5	H	0.172

	x	y	z	Total
	0.000	0.000	-1.709	1.709
CHELPG
AIM
ESP

<r²>	21.850
(<r²>)^1/2	4.674

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

using model chemistry: BLYP/3-21G*

States and conformations

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