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	hartrees
Energy at 0K	-139.574269
Energy at 298.15K	-139.577278
HF Energy	-139.574269
Nuclear repulsion energy	37.071319

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	2957	2915	35.48	119.17	0.03	0.06
2	A₁	1485	1464	7.98	7.64	0.71	0.83
3	A₁	1073	1057	85.30	4.06	0.59	0.75
4	E	3032	2988	53.48	59.20	0.75	0.86
4	E	3032	2988	53.48	59.20	0.75	0.86
5	E	1474	1453	1.55	19.57	0.75	0.86
5	E	1474	1453	1.55	19.57	0.75	0.86
6	E	1168	1151	0.19	7.71	0.75	0.86
6	E	1168	1151	0.19	7.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.631
F2	0.000	0.000	0.756
H3	0.000	1.040	-1.007
H4	0.901	-0.520	-1.007
H5	-0.901	-0.520	-1.007

	C1	F2	H3	H4	H5
C1		1.3874	1.1058	1.1058	1.1058
F2	1.3874		2.0472	2.0472	2.0472
H3	1.1058	2.0472		1.8011	1.8011
H4	1.1058	2.0472	1.8011		1.8011
H5	1.1058	2.0472	1.8011	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.885	F2	C1	H4	109.885
F2	C1	H5	109.885	H3	C1	H4	109.054
H3	C1	H5	109.054	H4	C1	H5	109.054

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

using model chemistry: PBEPBE/6-31G*

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	-0.179
2	F	-0.277
3	H	0.152
4	H	0.152
5	H	0.152

	x	y	z	Total
	0.000	0.000	-1.590	1.590
CHELPG
AIM
ESP

<r²>	21.209
(<r²>)^1/2	4.605

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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