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	hartrees
Energy at 0K	-797.898016
Energy at 298.15K
HF Energy	-797.898016
Nuclear repulsion energy	248.145891

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	1065	1065	465.95	1.53	0.51	0.67
2	A₁	761	761	34.62	10.58	0.01	0.01
3	A₁	458	458	0.34	6.36	0.22	0.36
4	E	1178	1178	288.21	1.44	0.75	0.86
4	E	1178	1178	288.20	1.44	0.75	0.86
5	E	543	543	1.13	0.77	0.75	0.86
5	E	543	543	1.13	0.77	0.75	0.86
6	E	337	337	0.00	0.82	0.75	0.86
6	E	337	337	0.00	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.355
Cl2	0.000	0.000	1.424
F3	0.000	1.255	-0.818
F4	1.087	-0.628	-0.818
F5	-1.087	-0.628	-0.818

	C1	Cl2	F3	F4	F5
C1		1.7784	1.3377	1.3377	1.3377
Cl2	1.7784		2.5688	2.5688	2.5688
F3	1.3377	2.5688		2.1737	2.1737
F4	1.3377	2.5688	2.1737		2.1737
F5	1.3377	2.5688	2.1737	2.1737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.249	Cl2	C1	F4	110.249
Cl2	C1	F5	110.249	F3	C1	F4	108.683
F3	C1	F5	108.683	F4	C1	F5	108.683

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

using model chemistry: B3LYPultrafine/daug-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	1.576
2	Cl	0.161
3	F	-0.579
4	F	-0.579
5	F	-0.579

	x	y	z	Total
	0.000	0.000	0.395	0.395
CHELPG
AIM
ESP

<r²>	116.545
(<r²>)^1/2	10.796

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

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

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