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	hartrees
Energy at 0K	-797.829600
Energy at 298.15K
HF Energy	-797.829600
Nuclear repulsion energy	250.448402

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	1095	1095	485.95	1.14	0.72	0.84
2	A₁	787	787	42.89	5.59	0.01	0.01
3	A₁	469	469	0.77	5.28	0.33	0.50
4	E	1224	1224	298.42	0.52	0.75	0.86
4	E	1224	1224	298.42	0.52	0.75	0.86
5	E	562	562	1.57	1.06	0.75	0.86
5	E	562	562	1.57	1.06	0.75	0.86
6	E	346	346	0.02	1.18	0.75	0.86
6	E	346	346	0.02	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.353
Cl2	0.000	0.000	1.411
F3	0.000	1.244	-0.810
F4	1.077	-0.622	-0.810
F5	-1.077	-0.622	-0.810

	C1	Cl2	F3	F4	F5
C1		1.7639	1.3248	1.3248	1.3248
Cl2	1.7639		2.5450	2.5450	2.5450
F3	1.3248	2.5450		2.1540	2.1540
F4	1.3248	2.5450	2.1540		2.1540
F5	1.3248	2.5450	2.1540	2.1540

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: B3PW91/cc-pCVTZ

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	0.437
2	Cl	-0.091
3	F	-0.115
4	F	-0.115
5	F	-0.115

	x	y	z	Total
	0.000	0.000	0.264	0.264
CHELPG
AIM
ESP

<r²>	114.338
(<r²>)^1/2	10.693

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

using model chemistry: B3PW91/cc-pCVTZ

States and conformations

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