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	hartrees
Energy at 0K	-1756.470804
Energy at 298.15K	-1756.472200
HF Energy	-1756.470804
Nuclear repulsion energy	689.043467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1120	1116	58.41
2	A	1096	1092	213.59
3	A	1047	1043	147.82
4	A	943	941	79.28
5	A	804	802	155.48
6	A	727	724	317.03
7	A	619	617	11.09
8	A	502	500	2.31
9	A	422	420	2.38
10	A	401	399	0.42
11	A	362	361	0.80
12	A	329	328	0.07
13	A	296	295	0.88
14	A	269	269	0.10
15	A	225	224	0.07
16	A	189	189	0.61
17	A	153	153	0.49
18	A	65	65	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.582	0.150	0.317
C2	-0.732	-0.537	-0.231
F3	0.479	0.254	1.668
Cl4	2.004	-0.897	-0.076
Cl5	0.797	1.791	-0.393
Cl6	-2.210	0.395	0.232
F7	-0.670	-0.647	-1.577
F8	-0.826	-1.783	0.298

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5805	1.3586	1.8097	1.8004	2.8034	2.4067	2.3913
C2	1.5805		2.3873	2.7637	2.7898	1.8078	1.3523	1.3564
F3	1.3586	2.3873		2.5866	2.5904	3.0520	3.5590	2.7803
Cl4	1.8097	2.7637	2.5866		2.9631	4.4182	3.0771	2.9887
Cl5	1.8004	2.7898	2.5904	2.9631		3.3737	3.0819	3.9851
Cl6	2.8034	1.8078	3.0520	4.4182	3.3737		2.5942	2.5811
F7	2.4067	1.3523	3.5590	3.0771	3.0819	2.5942		2.1978
F8	2.3913	1.3564	2.7803	2.9887	3.9851	2.5811	2.1978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.488	C1	C2	F7	110.050
C1	C2	F8	108.783	C2	C1	F3	108.396
C2	C1	Cl4	109.028	C2	C1	Cl5	111.045
F3	C1	Cl4	108.615	F3	C1	Cl5	109.373
Cl4	C1	Cl5	110.328	Cl6	C2	F7	109.509
Cl6	C2	F8	108.479	F7	C2	F8	108.463

All results from a given calculation for CF₂ClCFCl₂ (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)

using model chemistry: BLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	0.201
2	C	0.380
3	F	-0.126
4	Cl	-0.060
5	Cl	-0.051
6	Cl	-0.084
7	F	-0.129
8	F	-0.131

	x	y	z	Total
	0.117	0.284	-0.104	0.324
CHELPG
AIM
ESP

	x	y	z
x	10.948	-1.365	-0.706
y	-1.365	9.988	-0.239
z	-0.706	-0.239	7.337

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CF₂ClCFCl₂ (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)