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	hartrees
Energy at 0K	-139.698191
Energy at 298.15K	-139.701221
HF Energy	-139.698191
Nuclear repulsion energy	37.444937

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	3067	2908	31.05	117.54	0.04	0.07
2	A₁	1537	1457	7.62	6.33	0.72	0.84
3	A₁	1125	1067	94.01	4.52	0.57	0.73
4	E	3150	2987	48.80	56.86	0.75	0.86
4	E	3150	2987	48.80	56.86	0.75	0.86
5	E	1532	1453	1.95	17.98	0.75	0.86
5	E	1532	1453	1.95	17.98	0.75	0.86
6	E	1214	1151	0.57	6.99	0.75	0.86
6	E	1214	1151	0.57	6.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.626
F2	0.000	0.000	0.748
H3	0.000	1.031	-0.993
H4	0.893	-0.515	-0.993
H5	-0.893	-0.515	-0.993

	C1	F2	H3	H4	H5
C1		1.3743	1.0944	1.0944	1.0944
F2	1.3743		2.0240	2.0240	2.0240
H3	1.0944	2.0240		1.7854	1.7854
H4	1.0944	2.0240	1.7854		1.7854
H5	1.0944	2.0240	1.7854	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.621	F2	C1	H4	109.621
F2	C1	H5	109.621	H3	C1	H4	109.321
H3	C1	H5	109.321	H4	C1	H5	109.321

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

using model chemistry: mPW1PW91/6-31G*

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	-0.176
2	F	-0.314
3	H	0.163
4	H	0.163
5	H	0.163

	x	y	z	Total
	0.000	0.000	-1.731	1.731
CHELPG
AIM
ESP

<r²>	20.868
(<r²>)^1/2	4.568

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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