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	hartrees
Energy at 0K	-1157.778812
Energy at 298.15K
HF Energy	-1157.495569
Nuclear repulsion energy	301.759880

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	1079	1039	285.40	2.71	0.63	0.78
2	A₁	653	628	9.57	10.41	0.01	0.02
3	A₁	449	432	0.11	8.01	0.14	0.24
4	A₁	261	251	0.10	1.88	0.59	0.75
5	A₂	318	306	0.00	0.97	0.75	0.86
6	B₁	896	862	381.67	3.61	0.75	0.86
7	B₁	432	415	0.00	2.93	0.75	0.86
8	B₂	1131	1089	201.46	1.96	0.75	0.86
9	B₂	432	416	0.06	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.335
F2	0.000	1.086	1.129
F3	0.000	-1.086	1.129
Cl4	1.470	0.000	-0.657
Cl5	-1.470	0.000	-0.657

	C1	F2	F3	Cl4	Cl5
C1		1.3458	1.3458	1.7738	1.7738
F2	1.3458		2.1727	2.5560	2.5560
F3	1.3458	2.1727		2.5560	2.5560
Cl4	1.7738	2.5560	2.5560		2.9410
Cl5	1.7738	2.5560	2.5560	2.9410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.656	F2	C1	Cl4	109.273
F2	C1	Cl5	109.273	F3	C1	Cl4	109.273
F3	C1	Cl5	109.273	Cl4	C1	Cl5	111.995

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)

using model chemistry: B2PLYP=FULLultrafine/aug-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	0.568
2	F	-0.321
3	F	-0.321
4	Cl	0.037
5	Cl	0.037

	x	y	z	Total
	0.000	0.000	-0.528	0.528
CHELPG
AIM
ESP

<r²>	158.531
(<r²>)^1/2	12.591

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)