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	hartrees
Energy at 0K	-139.609016
Energy at 298.15K	-139.612046
HF Energy	-139.505094
Nuclear repulsion energy	37.292723

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	3077	3077	30.29	114.99	0.04	0.07
2	A₁	1537	1537	9.01	5.70	0.73	0.84
3	A₁	1100	1100	89.84	4.81	0.53	0.69
4	E	3165	3165	47.23	53.40	0.75	0.86
4	E	3165	3165	47.24	53.40	0.75	0.86
5	E	1534	1534	1.31	16.91	0.75	0.86
5	E	1534	1534	1.31	16.91	0.75	0.86
6	E	1215	1215	1.01	6.98	0.75	0.86
6	E	1215	1215	1.01	6.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.632
F2	0.000	0.000	0.753
H3	0.000	1.029	-0.996
H4	0.891	-0.515	-0.996
H5	-0.891	-0.515	-0.996

	C1	F2	H3	H4	H5
C1		1.3848	1.0916	1.0916	1.0916
F2	1.3848		2.0292	2.0292	2.0292
H3	1.0916	2.0292		1.7825	1.7825
H4	1.0916	2.0292	1.7825		1.7825
H5	1.0916	2.0292	1.7825	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.484	F2	C1	H4	109.484
F2	C1	H5	109.484	H3	C1	H4	109.459
H3	C1	H5	109.459	H4	C1	H5	109.459

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

using model chemistry: B2PLYP/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	0.022
2	F	-0.334
3	H	0.104
4	H	0.104
5	H	0.104

	x	y	z	Total
	0.000	0.000	-1.763	1.763
CHELPG
AIM
ESP

<r²>	21.043
(<r²>)^1/2	4.587

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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