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	hartrees
Energy at 0K	-1756.531316
Energy at 298.15K	-1756.533089
HF Energy	-1756.531316
Nuclear repulsion energy	703.493885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1235	1185	69.60
2	A	1219	1170	228.21
3	A	1151	1105	207.23
4	A	1053	1011	94.37
5	A	901	865	200.00
6	A	809	777	320.47
7	A	662	636	13.51
8	A	535	514	3.83
9	A	462	443	1.93
10	A	441	423	0.19
11	A	396	380	0.14
12	A	353	339	0.17
13	A	312	300	0.80
14	A	289	278	0.09
15	A	240	230	0.10
16	A	193	185	1.31
17	A	163	157	0.88
18	A	66	63	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.575	0.151	0.308
C2	-0.718	-0.531	-0.227
F3	0.465	0.249	1.638
Cl4	1.965	-0.870	-0.075
Cl5	0.764	1.759	-0.385
Cl6	-2.158	0.380	0.229
F7	-0.653	-0.639	-1.551
F8	-0.795	-1.754	0.295

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5570	1.3374	1.7664	1.7609	2.7435	2.3640	2.3464
C2	1.5570		2.3423	2.7080	2.7317	1.7637	1.3295	1.3318
F3	1.3374	2.3423		2.5364	2.5416	2.9799	3.4936	2.7206
Cl4	1.7664	2.7080	2.5364		2.9067	4.3181	3.0138	2.9210
Cl5	1.7609	2.7317	2.5416	2.9067		3.2884	3.0187	3.9024
Cl6	2.7435	1.7637	2.9799	4.3181	3.2884		2.5437	2.5321
F7	2.3640	1.3295	3.4936	3.0138	3.0187	2.5437		2.1613
F8	2.3464	1.3318	2.7206	2.9210	3.9024	2.5321	2.1613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.264	C1	C2	F7	109.719
C1	C2	F8	108.382	C2	C1	F3	107.804
C2	C1	Cl4	108.980	C2	C1	Cl5	110.692
F3	C1	Cl4	108.823	F3	C1	Cl5	109.474
Cl4	C1	Cl5	110.991	Cl6	C2	F7	109.844
Cl6	C2	F8	108.971	F7	C2	F8	108.604

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

using model chemistry: B1B95/6-311G**

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	-0.059
2	C	0.356
3	F	-0.147
4	Cl	0.067
5	Cl	0.071
6	Cl	0.020
7	F	-0.152
8	F	-0.157

	x	y	z	Total
	0.105	0.337	-0.222	0.417
CHELPG
AIM
ESP

	x	y	z
x	9.188	-1.541	-0.813
y	-1.541	8.454	-0.262
z	-0.813	-0.262	5.672

<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: B1B95/6-311G**

States and conformations

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