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	hartrees
Energy at 0K	-138.923251
Energy at 298.15K	-138.926279
HF Energy	-138.923251
Nuclear repulsion energy	36.809356

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	3062	2929	21.44	105.82	0.03	0.07
2	A₁	1563	1495	3.75	8.06	0.73	0.85
3	A₁	1085	1038	49.64	4.50	0.52	0.69
4	E	3128	2993	49.10	54.17	0.75	0.86
4	E	3128	2993	49.10	54.16	0.75	0.86
5	E	1570	1502	3.18	23.66	0.75	0.86
5	E	1570	1502	3.18	23.66	0.75	0.86
6	E	1192	1140	0.01	8.38	0.75	0.86
6	E	1192	1140	0.01	8.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.642
F2	0.000	0.000	0.768
H3	0.000	1.025	-1.020
H4	0.888	-0.513	-1.020
H5	-0.888	-0.513	-1.020

	C1	F2	H3	H4	H5
C1		1.4099	1.0929	1.0929	1.0929
F2	1.4099		2.0613	2.0613	2.0613
H3	1.0929	2.0613		1.7758	1.7758
H4	1.0929	2.0613	1.7758		1.7758
H5	1.0929	2.0613	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	110.259	F2	C1	H4	110.259
F2	C1	H5	110.259	H3	C1	H4	108.672
H3	C1	H5	108.672	H4	C1	H5	108.672

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

using model chemistry: B1B95/3-21G

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	-0.286
2	F	-0.315
3	H	0.200
4	H	0.200
5	H	0.200

	x	y	z	Total
	0.000	0.000	-1.950	1.950
CHELPG
AIM
ESP

<r²>	21.376
(<r²>)^1/2	4.623

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

using model chemistry: B1B95/3-21G

States and conformations

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