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	hartrees
Energy at 0K	-797.796520
Energy at 298.15K
HF Energy	-797.796520
Nuclear repulsion energy	247.647324

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	1028	1028	534.21	1.44	0.56	0.72
2	A₁	747	747	48.02	4.86	0.00	0.01
3	A₁	436	436	4.61	6.98	0.37	0.54
4	E	1169	1169	347.95	0.32	0.75	0.86
4	E	1169	1169	347.88	0.32	0.75	0.86
5	E	542	542	1.25	1.80	0.75	0.86
5	E	542	542	1.25	1.80	0.75	0.86
6	E	337	337	0.04	2.01	0.75	0.86
6	E	337	337	0.04	2.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.361
Cl2	0.000	0.000	1.429
F3	0.000	1.257	-0.819
F4	1.088	-0.628	-0.819
F5	-1.088	-0.628	-0.819

	C1	Cl2	F3	F4	F5
C1		1.7897	1.3376	1.3376	1.3376
Cl2	1.7897		2.5753	2.5753	2.5753
F3	1.3376	2.5753		2.1766	2.1766
F4	1.3376	2.5753	2.1766		2.1766
F5	1.3376	2.5753	2.1766	2.1766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.032	Cl2	C1	F4	110.032
Cl2	C1	F5	110.032	F3	C1	F4	108.904
F3	C1	F5	108.904	F4	C1	F5	108.904

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

using model chemistry: B97D3/6-311G*

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	0.516
2	Cl	-0.061
3	F	-0.152
4	F	-0.152
5	F	-0.152

	x	y	z	Total
	0.000	0.000	0.040	0.040
CHELPG
AIM
ESP

<r²>	116.718
(<r²>)^1/2	10.804

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

using model chemistry: B97D3/6-311G*

States and conformations

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