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	hartrees
Energy at 0K	-1157.597035
Energy at 298.15K	-1157.598231
HF Energy	-1157.597035
Nuclear repulsion energy	300.010477

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	1074	1068	326.44	0.86	0.34	0.51
2	A₁	640	636	15.51	5.34	0.00	0.00
3	A₁	432	429	1.34	8.20	0.21	0.34
4	A₁	250	249	0.00	4.34	0.65	0.79
5	A₂	306	304	0.00	1.96	0.75	0.86
6	B₁	832	827	437.98	1.04	0.75	0.86
7	B₁	412	409	2.47	4.27	0.75	0.86
8	B₂	1161	1154	245.81	0.23	0.75	0.86
9	B₂	418	416	0.51	2.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.350
F2	0.000	1.090	1.135
F3	0.000	-1.090	1.135
Cl4	1.480	0.000	-0.663
Cl5	-1.480	0.000	-0.663

	C1	F2	F3	Cl4	Cl5
C1		1.3433	1.3433	1.7935	1.7935
F2	1.3433		2.1799	2.5712	2.5712
F3	1.3433	2.1799		2.5712	2.5712
Cl4	1.7935	2.5712	2.5712		2.9607
Cl5	1.7935	2.5712	2.5712	2.9607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.462	F2	C1	Cl4	109.267
F2	C1	Cl5	109.267	F3	C1	Cl4	109.267
F3	C1	Cl5	109.267	Cl4	C1	Cl5	111.264

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)

using model chemistry: PBEPBEultrafine/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	0.193
2	F	-0.084
3	F	-0.084
4	Cl	-0.013
5	Cl	-0.013

	x	y	z	Total
	0.000	0.000	-0.057	0.057
CHELPG
AIM
ESP

<r²>	159.545
(<r²>)^1/2	12.631

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)