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	hartrees
Energy at 0K	-139.799472
Energy at 298.15K	-139.802490
HF Energy	-139.799472
Nuclear repulsion energy	37.279132

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	3029	2929	32.71	150.95	0.02	0.05
2	A₁	1485	1436	0.77	0.62	0.11	0.20
3	A₁	1047	1012	109.53	5.84	0.42	0.59
4	E	3109	3007	29.21	46.73	0.75	0.86
4	E	3109	3007	29.21	46.74	0.75	0.86
5	E	1496	1447	5.44	4.81	0.75	0.86
5	E	1496	1447	5.44	4.81	0.75	0.86
6	E	1196	1156	0.96	2.00	0.75	0.86
6	E	1196	1156	0.96	2.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.636
F2	0.000	0.000	0.753
H3	0.000	1.032	-0.986
H4	0.894	-0.516	-0.986
H5	-0.894	-0.516	-0.986

	C1	F2	H3	H4	H5
C1		1.3885	1.0895	1.0895	1.0895
F2	1.3885		2.0214	2.0214	2.0214
H3	1.0895	2.0214		1.7873	1.7873
H4	1.0895	2.0214	1.7873		1.7873
H5	1.0895	2.0214	1.7873	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.724	F2	C1	H4	108.724
F2	C1	H5	108.724	H3	C1	H4	110.208
H3	C1	H5	110.208	H4	C1	H5	110.208

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.024
2	F	-0.394
3	H	0.140
4	H	0.140
5	H	0.140

	x	y	z	Total
	0.000	0.000	-1.889	1.889
CHELPG
AIM
ESP

<r²>	21.266
(<r²>)^1/2	4.612

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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