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	hartrees
Energy at 0K	-139.733905
Energy at 298.15K	-139.736908
HF Energy	-139.733905
Nuclear repulsion energy	37.091291

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	2969	2928	35.34	158.58	0.03	0.05
2	A₁	1456	1436	2.05	2.01	0.47	0.64
3	A₁	1018	1004	105.09	4.42	0.60	0.75
4	E	3051	3009	42.32	54.23	0.75	0.86
4	E	3051	3009	42.33	54.20	0.75	0.86
5	E	1462	1442	2.77	9.08	0.75	0.86
5	E	1462	1442	2.77	9.08	0.75	0.86
6	E	1169	1153	0.68	4.53	0.75	0.86
6	E	1169	1153	0.68	4.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.638
F2	0.000	0.000	0.757
H3	0.000	1.037	-0.993
H4	0.898	-0.518	-0.993
H5	-0.898	-0.518	-0.993

	C1	F2	H3	H4	H5
C1		1.3948	1.0956	1.0956	1.0956
F2	1.3948		2.0337	2.0337	2.0337
H3	1.0956	2.0337		1.7953	1.7953
H4	1.0956	2.0337	1.7953		1.7953
H5	1.0956	2.0337	1.7953	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.903	F2	C1	H4	108.903
F2	C1	H5	108.903	H3	C1	H4	110.034
H3	C1	H5	110.034	H4	C1	H5	110.034

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

using model chemistry: B97D3/Def2TZVPP

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	0.002
2	F	-0.244
3	H	0.080
4	H	0.080
5	H	0.080

	x	y	z	Total
	0.000	0.000	-1.769	1.769
CHELPG
AIM
ESP

<r²>	21.321
(<r²>)^1/2	4.617

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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