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	hartrees
Energy at 0K	-797.644228
Energy at 298.15K
HF Energy	-797.644228
Nuclear repulsion energy	249.750344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1114	1068	487.33
2	A₁	783	751	49.38
3	A₁	466	447	0.74
4	E	1279	1226	305.54
4	E	1279	1226	305.52
5	E	556	533	2.84
5	E	556	533	2.83
6	E	343	329	0.09
6	E	343	329	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.357
Cl2	0.000	0.000	1.415
F3	0.000	1.247	-0.811
F4	1.080	-0.624	-0.811
F5	-1.080	-0.624	-0.811

	C1	Cl2	F3	F4	F5
C1		1.7722	1.3273	1.3273	1.3273
Cl2	1.7722		2.5517	2.5517	2.5517
F3	1.3273	2.5517		2.1604	2.1604
F4	1.3273	2.5517	2.1604		2.1604
F5	1.3273	2.5517	2.1604	2.1604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	109.995	Cl2	C1	F4	109.995
Cl2	C1	F5	109.995	F3	C1	F4	108.943
F3	C1	F5	108.943	F4	C1	F5	108.943

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

using model chemistry: B3PW91/6-31G**

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	0.648
2	Cl	0.005
3	F	-0.218
4	F	-0.218
5	F	-0.218

	x	y	z	Total
	0.000	0.000	-0.016	0.016
CHELPG
AIM
ESP

<r²>	114.642
(<r²>)^1/2	10.707

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

using model chemistry: B3PW91/6-31G**

States and conformations

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