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	hartrees
Energy at 0K	-137.617883
Energy at 298.15K	-137.620891
HF Energy	-137.593102
Nuclear repulsion energy	36.645013

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	3264	3264	11.06	38.83	0.03	0.06
2	A₁	1655	1655	1.89	5.03	0.72	0.84
3	A₁	1222	1222	8.34	3.36	0.47	0.64
4	E	3422	3422	10.60	25.71	0.75	0.86
4	E	3422	3422	10.60	25.71	0.75	0.86
5	E	1689	1689	1.62	15.84	0.75	0.86
5	E	1689	1689	1.62	15.84	0.75	0.86
6	E	1236	1236	1.65	3.89	0.75	0.86
6	E	1236	1236	1.65	3.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.636
F2	0.000	0.000	0.769
H3	0.000	1.039	-1.035
H4	0.900	-0.519	-1.035
H5	-0.900	-0.519	-1.035

	C1	F2	H3	H4	H5
C1		1.4050	1.1127	1.1127	1.1127
F2	1.4050		2.0814	2.0814	2.0814
H3	1.1127	2.0814		1.7994	1.7994
H4	1.1127	2.0814	1.7994		1.7994
H5	1.1127	2.0814	1.7994	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	110.990	F2	C1	H4	110.990
F2	C1	H5	110.990	H3	C1	H4	107.911
H3	C1	H5	107.911	H4	C1	H5	107.911

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

using model chemistry: B2PLYP/STO-3G

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	-0.090
2	F	-0.110
3	H	0.067
4	H	0.067
5	H	0.067

	x	y	z	Total
	0.000	0.000	-0.969	0.969
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/STO-3G

States and conformations

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