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	hartrees
Energy at 0K	-139.766686
Energy at 298.15K	-139.769678
HF Energy	-139.766686
Nuclear repulsion energy	36.766236

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	2954	2946	31.08	152.94	0.03	0.06
2	A₁	1451	1448	3.44	4.51	0.69	0.82
3	A₁	977	974	101.24	5.18	0.59	0.74
4	E	3031	3023	40.62	58.69	0.75	0.86
4	E	3031	3023	40.62	58.69	0.75	0.86
5	E	1449	1446	2.81	13.27	0.75	0.86
5	E	1449	1446	2.81	13.27	0.75	0.86
6	E	1151	1148	0.25	8.50	0.75	0.86
6	E	1151	1148	0.25	8.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.647
F2	0.000	0.000	0.765
H3	0.000	1.040	-1.000
H4	0.900	-0.520	-1.000
H5	-0.900	-0.520	-1.000

	C1	F2	H3	H4	H5
C1		1.4121	1.0980	1.0980	1.0980
F2	1.4121		2.0488	2.0488	2.0488
H3	1.0980	2.0488		1.8007	1.8007
H4	1.0980	2.0488	1.8007		1.8007
H5	1.0980	2.0488	1.8007	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.768	F2	C1	H4	108.768
F2	C1	H5	108.768	H3	C1	H4	110.165
H3	C1	H5	110.165	H4	C1	H5	110.165

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

using model chemistry: BLYP/TZVP

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	-0.088
2	F	-0.264
3	H	0.117
4	H	0.117
5	H	0.117

	x	y	z	Total
	0.000	0.000	-1.996	1.996
CHELPG
AIM
ESP

<r²>	21.697
(<r²>)^1/2	4.658

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

using model chemistry: BLYP/TZVP

States and conformations

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