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	hartrees
Energy at 0K	-793.618880
Energy at 298.15K
HF Energy	-793.618880
Nuclear repulsion energy	244.197206

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	1100	1055	462.15	2.31	0.66	0.80
2	A₁	735	705	90.22	5.88	0.04	0.07
3	A₁	420	402	1.14	9.48	0.37	0.54
4	E	1357	1301	264.99	0.37	0.75	0.86
4	E	1356	1300	264.78	0.37	0.75	0.86
5	E	532	510	10.39	1.89	0.75	0.86
5	E	532	510	10.39	1.90	0.75	0.86
6	E	314	301	1.01	2.75	0.75	0.86
6	E	314	301	1.02	2.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.391
Cl2	0.000	0.000	1.457
F3	0.000	1.271	-0.831
F4	1.101	-0.635	-0.831
F5	-1.101	-0.635	-0.831

	C1	Cl2	F3	F4	F5
C1		1.8477	1.3448	1.3448	1.3448
Cl2	1.8477		2.6169	2.6169	2.6169
F3	1.3448	2.6169		2.2010	2.2010
F4	1.3448	2.6169	2.2010		2.2011
F5	1.3448	2.6169	2.2010	2.2011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	109.096	Cl2	C1	F4	109.096
Cl2	C1	F5	109.096	F3	C1	F4	109.844
F3	C1	F5	109.844	F4	C1	F5	109.844

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

using model chemistry: M06-2X/3-21G

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	0.722
2	Cl	0.077
3	F	-0.266
4	F	-0.266
5	F	-0.266

	x	y	z	Total
	0.000	0.000	-0.307	0.307
CHELPG
AIM
ESP

<r²>	120.100
(<r²>)^1/2	10.959

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

using model chemistry: M06-2X/3-21G

States and conformations

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