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	hartrees
Energy at 0K	-139.795457
Energy at 298.15K	-139.798476
HF Energy	-139.795457
Nuclear repulsion energy	37.236925

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	3026	3026	33.99	155.21	0.02	0.05
2	A₁	1487	1487	1.00	0.69	0.11	0.20
3	A₁	1046	1046	108.02	5.73	0.41	0.58
4	E	3110	3110	34.08	47.63	0.75	0.86
4	E	3110	3110	34.08	47.62	0.75	0.86
5	E	1506	1506	4.26	4.80	0.75	0.86
5	E	1506	1506	4.26	4.80	0.75	0.86
6	E	1197	1197	1.12	2.15	0.75	0.86
6	E	1197	1197	1.12	2.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.638
F2	0.000	0.000	0.753
H3	0.000	1.034	-0.984
H4	0.896	-0.517	-0.984
H5	-0.896	-0.517	-0.984

	C1	F2	H3	H4	H5
C1		1.3905	1.0908	1.0908	1.0908
F2	1.3905		2.0214	2.0214	2.0214
H3	1.0908	2.0214		1.7917	1.7917
H4	1.0908	2.0214	1.7917		1.7917
H5	1.0908	2.0214	1.7917	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.504	F2	C1	H4	108.504
F2	C1	H5	108.504	H3	C1	H4	110.421
H3	C1	H5	110.421	H4	C1	H5	110.421

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

using model chemistry: TPSSh/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	0.159
2	F	-0.408
3	H	0.083
4	H	0.083
5	H	0.083

	x	y	z	Total
	0.000	0.000	-1.853	1.853
CHELPG
AIM
ESP

<r²>	21.225
(<r²>)^1/2	4.607

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

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

States and conformations

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