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	hartrees
Energy at 0K	-1157.632113
Energy at 298.15K	-1157.633466
HF Energy	-1157.632113
Nuclear repulsion energy	305.116911

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	1161	1111	283.93	1.07	0.75	0.86
2	A₁	684	655	16.38	6.21	0.00	0.01
3	A₁	462	442	0.44	6.68	0.17	0.29
4	A₁	259	248	0.00	2.28	0.62	0.77
5	A₂	323	309	0.00	1.16	0.75	0.86
6	B₁	900	861	414.26	1.98	0.75	0.86
7	B₁	441	422	0.32	3.01	0.75	0.86
8	B₂	1252	1198	195.73	0.43	0.75	0.86
9	B₂	438	419	0.72	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.348
F2	0.000	1.070	1.115
F3	0.000	-1.070	1.115
Cl4	1.457	0.000	-0.652
Cl5	-1.457	0.000	-0.652

	C1	F2	F3	Cl4	Cl5
C1		1.3169	1.3169	1.7670	1.7670
F2	1.3169		2.1407	2.5279	2.5279
F3	1.3169	2.1407		2.5279	2.5279
Cl4	1.7670	2.5279	2.5279		2.9137
Cl5	1.7670	2.5279	2.5279	2.9137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.742	F2	C1	Cl4	109.247
F2	C1	Cl5	109.247	F3	C1	Cl4	109.247
F3	C1	Cl5	109.247	Cl4	C1	Cl5	111.076

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.291
2	F	-0.055
3	F	-0.055
4	Cl	-0.091
5	Cl	-0.091

	x	y	z	Total
	0.000	0.000	-0.006	0.006
CHELPG
AIM
ESP

<r²>	155.022
(<r²>)^1/2	12.451

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)