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	hartrees
Energy at 0K	-787.986431
Energy at 298.15K
HF Energy	-787.986431
Nuclear repulsion energy	235.957747

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	1057	943	238.10	1.63	0.61	0.76
2	A₁	716	639	75.21	5.53	0.03	0.06
3	A₁	410	366	1.59	6.44	0.38	0.55
4	E	1344	1199	154.41	0.36	0.75	0.86
4	E	1344	1199	154.41	0.36	0.75	0.86
5	E	485	433	6.45	1.44	0.75	0.86
5	E	485	433	6.45	1.44	0.75	0.86
6	E	287	257	1.22	1.97	0.75	0.86
6	E	287	257	1.22	1.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.424
Cl2	0.000	0.000	1.515
F3	0.000	1.312	-0.860
F4	1.136	-0.656	-0.860
F5	-1.136	-0.656	-0.860

	C1	Cl2	F3	F4	F5
C1		1.9394	1.3824	1.3824	1.3824
Cl2	1.9394		2.7131	2.7131	2.7131
F3	1.3824	2.7131		2.2725	2.2725
F4	1.3824	2.7131	2.2725		2.2725
F5	1.3824	2.7131	2.2725	2.2725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	108.357	Cl2	C1	F4	108.357
Cl2	C1	F5	108.357	F3	C1	F4	110.562
F3	C1	F5	110.562	F4	C1	F5	110.562

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

using model chemistry: B3LYP/STO-3G

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	0.342
2	Cl	-0.207
3	F	-0.045
4	F	-0.045
5	F	-0.045

	x	y	z	Total
	0.000	0.000	-2.144	2.144
CHELPG
AIM
ESP

<r²>	125.031
(<r²>)^1/2	11.182

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

using model chemistry: B3LYP/STO-3G

States and conformations

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