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	hartrees
Energy at 0K	-797.385168
Energy at 298.15K
HF Energy	-797.385168
Nuclear repulsion energy	250.449351

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	1130	1079	490.88	1.47	0.61	0.76
2	A₁	792	756	48.99	4.69	0.01	0.02
3	A₁	474	452	0.40	5.37	0.35	0.52
4	E	1296	1237	306.69	0.38	0.75	0.86
4	E	1296	1237	306.71	0.38	0.75	0.86
5	E	560	535	3.06	1.30	0.75	0.86
5	E	560	535	3.06	1.30	0.75	0.86
6	E	347	331	0.09	1.49	0.75	0.86
6	E	347	331	0.09	1.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.356
Cl2	0.000	0.000	1.410
F3	0.000	1.244	-0.809
F4	1.078	-0.622	-0.809
F5	-1.078	-0.622	-0.809

	C1	Cl2	F3	F4	F5
C1		1.7657	1.3242	1.3242	1.3242
Cl2	1.7657		2.5440	2.5440	2.5440
F3	1.3242	2.5440		2.1551	2.1551
F4	1.3242	2.5440	2.1551		2.1551
F5	1.3242	2.5440	2.1551	2.1551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.019	Cl2	C1	F4	110.019
Cl2	C1	F5	110.019	F3	C1	F4	108.918
F3	C1	F5	108.918	F4	C1	F5	108.918

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

using model chemistry: HSEh1PBE/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	0.008
3	F	-0.219
4	F	-0.219
5	F	-0.219

	x	y	z	Total
	0.000	0.000	-0.002	0.002
CHELPG
AIM
ESP

<r²>	114.120
(<r²>)^1/2	10.683

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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