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	hartrees
Energy at 0K	-1751.298180
Energy at 298.15K	-1751.299869
HF Energy	-1751.298180
Nuclear repulsion energy	706.036163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1215	1203	65.71
2	A	1204	1192	240.07
3	A	1139	1128	181.32
4	A	1027	1017	92.20
5	A	872	863	181.84
6	A	793	785	332.11
7	A	655	648	13.54
8	A	529	524	3.44
9	A	456	451	2.19
10	A	434	430	0.10
11	A	391	387	0.14
12	A	348	344	0.11
13	A	310	307	0.77
14	A	286	283	0.12
15	A	239	237	0.08
16	A	195	193	1.15
17	A	163	161	0.91
18	A	65	64	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.568	0.155	0.311
C2	-0.706	-0.537	-0.230
F3	0.453	0.250	1.636
Cl4	1.962	-0.854	-0.072
Cl5	0.742	1.758	-0.384
Cl6	-2.147	0.369	0.226
F7	-0.637	-0.644	-1.550
F8	-0.776	-1.755	0.295

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5472	1.3328	1.7631	1.7567	2.7251	2.3564	2.3358
C2	1.5472		2.3327	2.6916	2.7177	1.7621	1.3260	1.3286
F3	1.3328	2.3327		2.5329	2.5377	2.9599	3.4832	2.7072
Cl4	1.7631	2.6916	2.5329		2.9002	4.2979	2.9968	2.9068
Cl5	1.7567	2.7177	2.5377	2.9002		3.2632	3.0046	3.8873
Cl6	2.7251	1.7621	2.9599	4.2979	3.2632		2.5416	2.5287
F7	2.3564	1.3260	3.4832	2.9968	3.0046	2.5416		2.1583
F8	2.3358	1.3286	2.7072	2.9068	3.8873	2.5287	2.1583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.700	C1	C2	F7	109.955
C1	C2	F8	108.383	C2	C1	F3	107.952
C2	C1	Cl4	108.625	C2	C1	Cl5	110.526
F3	C1	Cl4	109.016	F3	C1	Cl5	109.685
Cl4	C1	Cl5	110.968	Cl6	C2	F7	109.976
Cl6	C2	F8	108.997	F7	C2	F8	108.783

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

using model chemistry: SVWN/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	-0.168
2	C	0.240
3	F	-0.101
4	Cl	0.096
5	Cl	0.103
6	Cl	0.049
7	F	-0.106
8	F	-0.113

	x	y	z	Total
	0.104	0.263	-0.200	0.346
CHELPG
AIM
ESP

	x	y	z
x	9.605	-1.602	-0.842
y	-1.602	8.741	-0.277
z	-0.842	-0.277	5.840

<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: SVWN/6-311G*

States and conformations

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