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	hartrees
Energy at 0K	-797.456337
Energy at 298.15K
HF Energy	-797.189151
Nuclear repulsion energy	249.263965

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	1106	1059	512.21	1.32	0.67	0.80
2	A₁	778	745	40.46	5.03	0.00	0.01
3	A₁	469	449	0.35	5.88	0.35	0.52
4	E	1256	1203	333.41	0.43	0.75	0.86
4	E	1256	1203	333.42	0.43	0.75	0.86
5	E	560	536	2.67	1.48	0.75	0.86
5	E	560	536	2.67	1.48	0.75	0.86
6	E	347	332	0.08	1.67	0.75	0.86
6	E	347	332	0.08	1.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.355
Cl2	0.000	0.000	1.418
F3	0.000	1.249	-0.814
F4	1.082	-0.625	-0.814
F5	-1.082	-0.625	-0.814

	C1	Cl2	F3	F4	F5
C1		1.7732	1.3307	1.3307	1.3307
Cl2	1.7732		2.5575	2.5575	2.5575
F3	1.3307	2.5575		2.1637	2.1637
F4	1.3307	2.5575	2.1637		2.1637
F5	1.3307	2.5575	2.1637	2.1637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.153	Cl2	C1	F4	110.153
Cl2	C1	F5	110.153	F3	C1	F4	108.781
F3	C1	F5	108.781	F4	C1	F5	108.781

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.486
2	Cl	-0.065
3	F	-0.140
4	F	-0.140
5	F	-0.140

	x	y	z	Total
	0.000	0.000	0.193	0.193
CHELPG
AIM
ESP

<r²>	115.305
(<r²>)^1/2	10.738

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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