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	hartrees
Energy at 0K	-139.667444
Energy at 298.15K	-139.670467
HF Energy	-139.667444
Nuclear repulsion energy	37.435498

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	3044	3044	30.50	153.33	0.03	0.06
2	A₁	1485	1485	1.34	1.59	0.52	0.69
3	A₁	1089	1089	108.49	4.58	0.58	0.73
4	E	3132	3132	32.48	50.16	0.75	0.86
4	E	3132	3132	32.48	50.16	0.75	0.86
5	E	1490	1490	4.26	8.57	0.75	0.86
5	E	1490	1490	4.26	8.57	0.75	0.86
6	E	1198	1198	0.72	3.82	0.75	0.86
6	E	1198	1198	0.72	3.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.630
F2	0.000	0.000	0.748
H3	0.000	1.031	-0.986
H4	0.893	-0.516	-0.986
H5	-0.893	-0.516	-0.986

	C1	F2	H3	H4	H5
C1		1.3781	1.0911	1.0911	1.0911
F2	1.3781		2.0177	2.0177	2.0177
H3	1.0911	2.0177		1.7863	1.7863
H4	1.0911	2.0177	1.7863		1.7863
H5	1.0911	2.0177	1.7863	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.051	F2	C1	H4	109.051
F2	C1	H5	109.051	H3	C1	H4	109.888
H3	C1	H5	109.888	H4	C1	H5	109.888

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

using model chemistry: HSEh1PBE/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	-0.044
2	F	-0.244
3	H	0.096
4	H	0.096
5	H	0.096

	x	y	z	Total
	0.000	0.000	-1.796	1.796
CHELPG
AIM
ESP

<r²>	21.054
(<r²>)^1/2	4.588

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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