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	hartrees
Energy at 0K	-139.813425
Energy at 298.15K	-139.816443
HF Energy	-139.813425
Nuclear repulsion energy	37.278339

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	3028	2933	31.94	159.30	0.03	0.05
2	A₁	1488	1442	1.13	1.55	0.30	0.47
3	A₁	1049	1016	104.66	4.55	0.56	0.71
4	E	3106	3009	33.22	50.14	0.75	0.86
4	E	3106	3009	33.22	50.14	0.75	0.86
5	E	1494	1448	3.85	6.37	0.75	0.86
5	E	1494	1448	3.85	6.36	0.75	0.86
6	E	1195	1158	1.03	2.86	0.75	0.86
6	E	1195	1158	1.03	2.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.635
F2	0.000	0.000	0.753
H3	0.000	1.031	-0.988
H4	0.892	-0.515	-0.988
H5	-0.892	-0.515	-0.988

	C1	F2	H3	H4	H5
C1		1.3883	1.0893	1.0893	1.0893
F2	1.3883		2.0233	2.0233	2.0233
H3	1.0893	2.0233		1.7849	1.7849
H4	1.0893	2.0233	1.7849		1.7849
H5	1.0893	2.0233	1.7849	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.900	F2	C1	H4	108.900
F2	C1	H5	108.900	H3	C1	H4	110.036
H3	C1	H5	110.036	H4	C1	H5	110.036

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

using model chemistry: B3LYP/cc-pVQZ

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	0.186
2	F	-0.309
3	H	0.041
4	H	0.041
5	H	0.041

	x	y	z	Total
	0.000	0.000	-1.838	1.838
CHELPG
AIM
ESP

<r²>	21.225
(<r²>)^1/2	4.607

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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