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	hartrees
Energy at 0K	-797.876112
Energy at 298.15K
HF Energy	-797.876112
Nuclear repulsion energy	251.146910

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	1130	1080	482.27	1.92	0.50	0.67
2	A₁	801	766	45.17	9.61	0.01	0.02
3	A₁	480	459	0.00	5.77	0.23	0.38
4	E	1265	1209	287.73	1.32	0.75	0.86
4	E	1265	1209	288.02	1.27	0.75	0.86
5	E	567	542	2.18	0.69	0.75	0.86
5	E	567	542	2.18	0.67	0.75	0.86
6	E	349	334	0.00	0.78	0.75	0.86
6	E	349	334	0.00	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.350
Cl2	0.000	0.000	1.407
F3	0.000	1.240	-0.808
F4	1.073	-0.620	-0.808
F5	-1.073	-0.620	-0.808

	C1	Cl2	F3	F4	F5
C1		1.7570	1.3217	1.3217	1.3217
Cl2	1.7570		2.5388	2.5388	2.5388
F3	1.3217	2.5388		2.1469	2.1469
F4	1.3217	2.5388	2.1469		2.1469
F5	1.3217	2.5388	2.1469	2.1469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.307	Cl2	C1	F4	110.307
Cl2	C1	F5	110.307	F3	C1	F4	108.623
F3	C1	F5	108.623	F4	C1	F5	108.623

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

using model chemistry: M06-2X/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	0.683
2	Cl	0.016
3	F	-0.233
4	F	-0.233
5	F	-0.233

	x	y	z	Total
	0.000	0.000	0.473	0.473
CHELPG
AIM
ESP

	x	y	z
x	4.192	0.000	0.000
y	0.000	4.175	-0.001
z	0.000	-0.001	5.370

<r²>	114.143
(<r²>)^1/2	10.684

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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