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	hartrees
Energy at 0K	-1756.145274
Energy at 298.15K	-1756.146783
HF Energy	-1756.145274
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1188	1164	140.41
2	A	1180	1157	125.91
3	A	1119	1097	184.71
4	A	992	972	80.73
5	A	831	815	182.53
6	A	749	735	348.11
7	A	630	618	14.22
8	A	513	503	3.71
9	A	433	425	3.60
10	A	409	401	0.60
11	A	372	364	1.09
12	A	339	332	0.15
13	A	304	298	0.83
14	A	280	275	0.24
15	A	236	231	0.10
16	A	196	192	0.87
17	A	161	158	0.80
18	A	69	68	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.578	0.152	0.316
C2	-0.727	-0.540	-0.233
F3	0.469	0.246	1.658
Cl4	1.994	-0.886	-0.077
Cl5	0.784	1.785	-0.385
Cl6	-2.195	0.388	0.228
F7	-0.661	-0.645	-1.572
F8	-0.811	-1.774	0.302

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5759	1.3495	1.7991	1.7890	2.7845	2.3947	2.3746
C2	1.5759		2.3718	2.7475	2.7766	1.7969	1.3441	1.3476
F3	1.3495	2.3718		2.5725	2.5769	3.0269	3.5358	2.7493
Cl4	1.7991	2.7475	2.5725		2.9478	4.3892	3.0564	2.9672
Cl5	1.7890	2.7766	2.5769	2.9478		3.3470	3.0660	3.9597
Cl6	2.7845	1.7969	3.0269	4.3892	3.3470		2.5807	2.5676
F7	2.3947	1.3441	3.5358	3.0564	3.0660	2.5807		2.1923
F8	2.3746	1.3476	2.7493	2.9672	3.9597	2.5676	2.1923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.633	C1	C2	F7	109.072
C1	C2	F8	108.694	C2	C1	F3	104.487
C2	C1	Cl4	107.239	C2	C1	Cl5	113.477
F3	C1	Cl4	107.157	F3	C1	Cl5	111.182
Cl4	C1	Cl5	112.763	Cl6	C2	F7	109.262
Cl6	C2	F8	108.916	F7	C2	F8	108.166

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

using model chemistry: B97D3/6-31G*

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	0.038
2	C	0.450
3	F	-0.195
4	Cl	0.045
5	Cl	0.058
6	Cl	0.019
7	F	-0.204
8	F	-0.211

	x	y	z	Total
	0.052	0.063	-0.085	0.118
CHELPG
AIM
ESP

	x	y	z
x	9.544	-1.461	-0.785
y	-1.461	8.633	-0.276
z	-0.785	-0.276	5.992

<r²>	372.734
(<r²>)^1/2	19.306

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

using model chemistry: B97D3/6-31G*

States and conformations

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