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	hartrees
Energy at 0K	-1152.449165
Energy at 298.15K	-1152.450129
HF Energy	-1152.449165
Nuclear repulsion energy	291.105293

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	1118	1078	299.58	1.57	0.73	0.85
2	A₁	602	581	31.01	5.77	0.00	0.00
3	A₁	383	370	2.45	15.34	0.21	0.35
4	A₁	230	222	0.38	6.44	0.65	0.79
5	A₂	279	269	0.00	3.08	0.75	0.86
6	B₁	760	733	450.99	3.17	0.75	0.86
7	B₁	370	357	3.71	7.46	0.75	0.86
8	B₂	1269	1225	199.01	0.16	0.75	0.86
9	B₂	371	358	5.56	3.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.404
F2	0.000	1.112	1.168
F3	0.000	-1.112	1.168
Cl4	1.530	0.000	-0.690
Cl5	-1.530	0.000	-0.690

	C1	F2	F3	Cl4	Cl5
C1		1.3493	1.3493	1.8813	1.8813
F2	1.3493		2.2237	2.6518	2.6518
F3	1.3493	2.2237		2.6518	2.6518
Cl4	1.8813	2.6518	2.6518		3.0610
Cl5	1.8813	2.6518	2.6518	3.0610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	110.986	F2	C1	Cl4	109.234
F2	C1	Cl5	109.234	F3	C1	Cl4	109.234
F3	C1	Cl5	109.234	Cl4	C1	Cl5	108.888

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)

using model chemistry: B3LYP/3-21G

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	0.263
2	F	-0.215
3	F	-0.215
4	Cl	0.083
5	Cl	0.083

	x	y	z	Total
	0.000	0.000	0.464	0.464
CHELPG
AIM
ESP	0.004	0.000	0.561	0.561

<r²>	169.340
(<r²>)^1/2	13.013

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CF₂Cl₂ (difluorodichloromethane)