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	hartrees
Energy at 0K	-797.664090
Energy at 298.15K
HF Energy	-797.664090
Nuclear repulsion energy	247.261071

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	1048	1048	475.33	1.41	0.43	0.61
2	A₁	745	745	52.14	4.96	0.00	0.01
3	A₁	434	434	4.11	6.62	0.33	0.50
4	E	1215	1215	304.69	0.37	0.75	0.86
4	E	1215	1215	304.63	0.37	0.75	0.86
5	E	537	537	1.81	1.51	0.75	0.86
5	E	537	537	1.81	1.51	0.75	0.86
6	E	332	332	0.08	1.67	0.75	0.86
6	E	332	332	0.08	1.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.364
Cl2	0.000	0.000	1.430
F3	0.000	1.259	-0.820
F4	1.091	-0.630	-0.820
F5	-1.091	-0.630	-0.820

	C1	Cl2	F3	F4	F5
C1		1.7948	1.3390	1.3390	1.3390
Cl2	1.7948		2.5784	2.5784	2.5784
F3	1.3390	2.5784		2.1810	2.1810
F4	1.3390	2.5784	2.1810		2.1810
F5	1.3390	2.5784	2.1810	2.1810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	109.874	Cl2	C1	F4	109.874
Cl2	C1	F5	109.874	F3	C1	F4	109.066
F3	C1	F5	109.066	F4	C1	F5	109.066

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

using model chemistry: B97D3/6-31G**

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	0.629
2	Cl	-0.012
3	F	-0.206
4	F	-0.206
5	F	-0.206

	x	y	z	Total
	0.000	0.000	-0.135	0.135
CHELPG
AIM
ESP

<r²>	116.505
(<r²>)^1/2	10.794

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

using model chemistry: B97D3/6-31G**

States and conformations

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