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	hartrees
Energy at 0K	-797.949683
Energy at 298.15K
HF Energy	-797.949683
Nuclear repulsion energy	249.025359

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	1078	1041	536.50	1.77	0.71	0.83
2	A₁	774	748	46.95	4.71	0.01	0.01
3	A₁	457	442	1.36	6.47	0.37	0.54
4	E	1216	1175	343.50	0.36	0.75	0.86
4	E	1216	1175	343.51	0.36	0.75	0.86
5	E	556	537	2.14	1.64	0.75	0.86
5	E	556	537	2.14	1.64	0.75	0.86
6	E	345	333	0.06	1.91	0.75	0.86
6	E	345	333	0.06	1.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.359
Cl2	0.000	0.000	1.422
F3	0.000	1.249	-0.816
F4	1.082	-0.624	-0.816
F5	-1.082	-0.624	-0.816

	C1	Cl2	F3	F4	F5
C1		1.7806	1.3298	1.3298	1.3298
Cl2	1.7806		2.5623	2.5623	2.5623
F3	1.3298	2.5623		2.1630	2.1630
F4	1.3298	2.5623	2.1630		2.1630
F5	1.3298	2.5623	2.1630	2.1630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.094	Cl2	C1	F4	110.094
Cl2	C1	F5	110.094	F3	C1	F4	108.842
F3	C1	F5	108.842	F4	C1	F5	108.842

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)

using model chemistry: B3LYPultrafine/6-311G*

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	0.533
2	Cl	-0.052
3	F	-0.160
4	F	-0.160
5	F	-0.160

	x	y	z	Total
	0.000	0.000	0.148	0.148
CHELPG
AIM
ESP

<r²>	115.869
(<r²>)^1/2	10.764

All results from a given calculation for CF3Cl (Methane, chlorotrifluoro-)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)