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	hartrees
Energy at 0K	-1755.601915
Energy at 298.15K	-1755.603436
HF Energy	-1755.601915
Nuclear repulsion energy	695.864309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1157	1149	55.33
2	A	1135	1127	215.93
3	A	1080	1073	152.67
4	A	975	969	84.85
5	A	835	829	155.38
6	A	758	753	304.59
7	A	632	628	10.41
8	A	513	509	2.38
9	A	437	434	1.82
10	A	415	412	0.11
11	A	374	372	0.25
12	A	335	333	0.11
13	A	300	298	0.63
14	A	274	272	0.08
15	A	228	227	0.08
16	A	190	188	0.57
17	A	154	153	0.46
18	A	66	66	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.579	0.153	0.317
C2	-0.725	-0.537	-0.228
F3	0.476	0.257	1.660
Cl4	1.982	-0.881	-0.077
Cl5	0.778	1.770	-0.394
Cl6	-2.179	0.393	0.229
F7	-0.660	-0.650	-1.566
F8	-0.815	-1.773	0.304

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5721	1.3508	1.7870	1.7786	2.7699	2.3925	2.3768
C2	1.5721		2.3742	2.7328	2.7586	1.7861	1.3443	1.3480
F3	1.3508	2.3742		2.5655	2.5692	3.0194	3.5383	2.7617
Cl4	1.7870	2.7328	2.5655		2.9294	4.3629	3.0416	2.9604
Cl5	1.7786	2.7586	2.5692	2.9294		3.3212	3.0491	3.9469
Cl6	2.7699	1.7861	3.0194	4.3629	3.3212		2.5724	2.5607
F7	2.3925	1.3443	3.5383	3.0416	3.0491	2.5724		2.1864
F8	2.3768	1.3480	2.7617	2.9604	3.9469	2.5607	2.1864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.980	C1	C2	F7	109.997
C1	C2	F8	108.719	C2	C1	F3	108.398
C2	C1	Cl4	108.717	C2	C1	Cl5	110.683
F3	C1	Cl4	108.898	F3	C1	Cl5	109.609
Cl4	C1	Cl5	110.485	Cl6	C2	F7	109.718
Cl6	C2	F8	108.776	F7	C2	F8	108.600

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

using model chemistry: PBEPBE/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	0.156
2	C	0.330
3	F	-0.101
4	Cl	-0.051
5	Cl	-0.041
6	Cl	-0.078
7	F	-0.106
8	F	-0.108

	x	y	z	Total
	0.110	0.252	-0.101	0.293
CHELPG
AIM
ESP

	x	y	z
x	10.752	-1.295	-0.668
y	-1.295	9.815	-0.231
z	-0.668	-0.231	7.290

<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: PBEPBE/cc-pVTZ

States and conformations

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