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	hartrees
Energy at 0K	-1518.666789
Energy at 298.15K	-1518.667693
Nuclear repulsion energy	365.415800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1073	1038	172.47
2	A₁	527	509	1.89
3	A₁	348	336	0.42
4	E	802	776	252.88
4	E	802	776	252.94
5	E	395	382	0.43
5	E	395	382	0.43
6	E	243	235	0.09
6	E	243	235	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.249
F2	0.000	0.000	1.587
Cl3	0.000	1.686	-0.309
Cl4	1.460	-0.843	-0.309
Cl5	-1.460	-0.843	-0.309

	C1	F2	Cl3	Cl4	Cl5
C1		1.3379	1.7758	1.7758	1.7758
F2	1.3379		2.5372	2.5372	2.5372
Cl3	1.7758	2.5372		2.9197	2.9197
Cl4	1.7758	2.5372	2.9197		2.9197
Cl5	1.7758	2.5372	2.9197	2.9197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.327	F2	C1	Cl4	108.327
F2	C1	Cl5	108.327	Cl3	C1	Cl4	110.591
Cl3	C1	Cl5	110.591	Cl4	C1	Cl5	110.591

All results from a given calculation for CFCl₃ (Trichloromonofluoromethane)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.547
2	F	-0.134
3	Cl	-0.138
4	Cl	-0.138
5	Cl	-0.138

	x	y	z	Total
	0.000	0.000	-0.402	0.402
CHELPG
AIM
ESP

	x	y	z
x	9.291	0.000	0.000
y	0.000	9.292	-0.001
z	0.000	-0.001	7.007

<r²>	202.734
(<r²>)^1/2	14.238

All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CFCl₃ (Trichloromonofluoromethane)