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	hartrees
Energy at 0K	-1158.211693
Energy at 298.15K	-1158.213036
HF Energy	-1158.211693
Nuclear repulsion energy	303.509387

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	1109	1109	292.18	2.48	0.50	0.67
2	A₁	669	669	11.19	10.43	0.01	0.02
3	A₁	457	457	0.13	7.62	0.12	0.22
4	A₁	262	262	0.07	1.65	0.56	0.72
5	A₂	320	320	0.00	0.87	0.75	0.86
6	B₁	905	905	388.27	2.65	0.75	0.86
7	B₁	437	437	0.02	2.59	0.75	0.86
8	B₂	1171	1171	206.23	1.54	0.75	0.86
9	B₂	436	436	0.11	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.338
F2	0.000	1.080	1.122
F3	0.000	-1.080	1.122
Cl4	1.462	0.000	-0.654
Cl5	-1.462	0.000	-0.654

	C1	F2	F3	Cl4	Cl5
C1		1.3344	1.3344	1.7669	1.7669
F2	1.3344		2.1592	2.5413	2.5413
F3	1.3344	2.1592		2.5413	2.5413
Cl4	1.7669	2.5413	2.5413		2.9244
Cl5	1.7669	2.5413	2.5413	2.9244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.011	F2	C1	Cl4	109.266
F2	C1	Cl5	109.266	F3	C1	Cl4	109.266
F3	C1	Cl5	109.266	Cl4	C1	Cl5	111.693

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)

using model chemistry: mPW1PW91/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	0.554
2	F	-0.486
3	F	-0.486
4	Cl	0.209
5	Cl	0.209

	x	y	z	Total
	0.000	0.000	-0.410	0.410
CHELPG
AIM
ESP

<r²>	156.689
(<r²>)^1/2	12.518

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)