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	hartrees
Energy at 0K	-74.386931
Energy at 298.15K	-74.387675
Nuclear repulsion energy	90.086963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1026	982	221.46
2	A₁	491	470	5.24
3	A₁	333	319	0.01
4	E	798	764	299.32
4	E	797	763	299.20
5	E	373	357	0.46
5	E	373	357	0.46
6	E	229	220	0.02
6	E	229	220	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.241
F2	0.000	0.000	1.639
Cl3	0.000	1.750	-0.318
Cl4	1.516	-0.875	-0.318
Cl5	-1.516	-0.875	-0.318

	C1	F2	Cl3	Cl4	Cl5
C1		1.3978	1.8373	1.8373	1.8373
F2	1.3978		2.6252	2.6252	2.6252
Cl3	1.8373	2.6252		3.0315	3.0315
Cl4	1.8373	2.6252	3.0315		3.0315
Cl5	1.8373	2.6252	3.0315	3.0315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	107.708	F2	C1	Cl4	107.708
F2	C1	Cl5	107.708	Cl3	C1	Cl4	111.175
Cl3	C1	Cl5	111.175	Cl4	C1	Cl5	111.175

All results from a given calculation for CFCl₃ (Trichloromonofluoromethane)

using model chemistry: B1B95/CEP-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	-0.415
2	F	-0.073
3	Cl	0.163
4	Cl	0.163
5	Cl	0.163

	x	y	z	Total
	0.000	0.000	-0.883	0.883
CHELPG
AIM
ESP

	x	y	z
x	6.659	0.000	0.000
y	0.000	6.662	-0.000
z	0.000	-0.000	3.195

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for CFCl₃ (Trichloromonofluoromethane)