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	hartrees
Energy at 0K	-139.772220
Energy at 298.15K	-139.775213
HF Energy	-139.772220
Nuclear repulsion energy	36.844634

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	2954	31.54	158.89	0.03	0.05
2	A₁	1445	1445	1.95	2.09	0.48	0.65
3	A₁	987	987	98.41	4.74	0.59	0.74
4	E	3030	3030	36.86	54.84	0.75	0.86
4	E	3030	3030	36.86	54.85	0.75	0.86
5	E	1453	1453	2.83	9.36	0.75	0.86
5	E	1453	1453	2.83	9.36	0.75	0.86
6	E	1154	1154	0.60	5.13	0.75	0.86
6	E	1154	1154	0.60	5.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.646
F2	0.000	0.000	0.763
H3	0.000	1.039	-0.998
H4	0.900	-0.519	-0.998
H5	-0.900	-0.519	-0.998

	C1	F2	H3	H4	H5
C1		1.4086	1.0967	1.0967	1.0967
F2	1.4086		2.0440	2.0440	2.0440
H3	1.0967	2.0440		1.7992	1.7992
H4	1.0967	2.0440	1.7992		1.7992
H5	1.0967	2.0440	1.7992	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.714	F2	C1	H4	108.714
F2	C1	H5	108.714	H3	C1	H4	110.218
H3	C1	H5	110.218	H4	C1	H5	110.218

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

using model chemistry: BLYP/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	-0.078
2	F	-0.258
3	H	0.112
4	H	0.112
5	H	0.112

	x	y	z	Total
	0.000	0.000	-1.831	1.831
CHELPG
AIM
ESP

<r²>	21.627
(<r²>)^1/2	4.650

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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