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	hartrees
Energy at 0K	-797.488950
Energy at 298.15K
HF Energy	-797.488950
Nuclear repulsion energy	247.670136

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	1025	1013	455.11	0.82	0.67	0.80
2	A₁	747	738	40.34	10.59	0.00	0.01
3	A₁	444	439	1.58	6.35	0.21	0.35
4	E	1137	1124	283.80	1.40	0.75	0.86
4	E	1137	1124	283.78	1.40	0.75	0.86
5	E	534	528	0.69	0.83	0.75	0.86
5	E	534	528	0.69	0.83	0.75	0.86
6	E	329	325	0.00	0.87	0.75	0.86
6	E	329	325	0.00	0.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.355
Cl2	0.000	0.000	1.425
F3	0.000	1.259	-0.818
F4	1.090	-0.629	-0.818
F5	-1.090	-0.629	-0.818

	C1	Cl2	F3	F4	F5
C1		1.7799	1.3412	1.3412	1.3412
Cl2	1.7799		2.5717	2.5717	2.5717
F3	1.3412	2.5717		2.1804	2.1804
F4	1.3412	2.5717	2.1804		2.1804
F5	1.3412	2.5717	2.1804	2.1804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.181	Cl2	C1	F4	110.181
Cl2	C1	F5	110.181	F3	C1	F4	108.752
F3	C1	F5	108.752	F4	C1	F5	108.752

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.881
2	Cl	-0.130
3	F	-0.251
4	F	-0.251
5	F	-0.251

	x	y	z	Total
	0.000	0.000	0.293	0.293
CHELPG
AIM
ESP

<r²>	116.794
(<r²>)^1/2	10.807

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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