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	hartrees
Energy at 0K	-797.770722
Energy at 298.15K
HF Energy	-797.770722
Nuclear repulsion energy	250.144162

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	1096	1055	545.54	1.56	0.68	0.81
2	A₁	785	756	45.92	4.52	0.01	0.01
3	A₁	468	451	0.87	5.87	0.38	0.55
4	E	1235	1189	350.37	0.33	0.75	0.86
4	E	1235	1189	350.36	0.33	0.75	0.86
5	E	562	541	2.28	1.60	0.75	0.86
5	E	562	541	2.28	1.60	0.75	0.86
6	E	349	336	0.05	1.85	0.75	0.86
6	E	349	336	0.05	1.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.355
Cl2	0.000	0.000	1.413
F3	0.000	1.245	-0.811
F4	1.078	-0.622	-0.811
F5	-1.078	-0.622	-0.811

	C1	Cl2	F3	F4	F5
C1		1.7678	1.3257	1.3257	1.3257
Cl2	1.7678		2.5487	2.5487	2.5487
F3	1.3257	2.5487		2.1559	2.1559
F4	1.3257	2.5487	2.1559		2.1559
F5	1.3257	2.5487	2.1559	2.1559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.132	Cl2	C1	F4	110.132
Cl2	C1	F5	110.132	F3	C1	F4	108.802
F3	C1	F5	108.802	F4	C1	F5	108.802

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

using model chemistry: B3PW91/6-311G**

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	0.530
2	Cl	-0.050
3	F	-0.160
4	F	-0.160
5	F	-0.160

	x	y	z	Total
	0.000	0.000	0.160	0.160
CHELPG
AIM
ESP

<r²>	114.822
(<r²>)^1/2	10.716

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

using model chemistry: B3PW91/6-311G**

States and conformations

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