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	hartrees
Energy at 0K	-797.561243
Energy at 298.15K
HF Energy	-797.561243
Nuclear repulsion energy	244.246059

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	1109	1109	452.03	2.18	0.64	0.78
2	A₁	743	743	56.19	5.99	0.01	0.03
3	A₁	454	454	0.72	7.63	0.39	0.56
4	E	1278	1278	280.70	0.63	0.75	0.86
4	E	1278	1278	280.91	0.62	0.75	0.86
5	E	521	521	9.04	2.36	0.75	0.86
5	E	521	521	9.04	2.36	0.75	0.86
6	E	328	328	0.20	2.73	0.75	0.86
6	E	328	328	0.21	2.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.360
Cl2	0.000	0.000	1.444
F3	0.000	1.277	-0.829
F4	1.106	-0.639	-0.829
F5	-1.106	-0.639	-0.829

	C1	Cl2	F3	F4	F5
C1		1.8037	1.3605	1.3605	1.3605
Cl2	1.8037		2.6068	2.6068	2.6068
F3	1.3605	2.6068		2.2121	2.2121
F4	1.3605	2.6068	2.2121		2.2121
F5	1.3605	2.6068	2.2121	2.2121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.158	Cl2	C1	F4	110.158
Cl2	C1	F5	110.158	F3	C1	F4	108.776
F3	C1	F5	108.776	F4	C1	F5	108.776

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

using model chemistry: M06-2X/6-31G

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	0.595
2	Cl	0.170
3	F	-0.255
4	F	-0.255
5	F	-0.255

	x	y	z	Total
	0.000	0.000	0.507	0.507
CHELPG
AIM
ESP

	x	y	z
x	2.210	0.000	0.000
y	0.000	2.209	-0.000
z	0.000	-0.000	4.125

<r²>	119.813
(<r²>)^1/2	10.946

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

using model chemistry: M06-2X/6-31G

States and conformations

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