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	hartrees
Energy at 0K	-1752.729243
Energy at 298.15K	-1752.731440
HF Energy	-1752.729243
Nuclear repulsion energy	707.078023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1376	1244	56.32
2	A	1356	1227	183.45
3	A	1278	1156	203.50
4	A	1173	1061	97.32
5	A	1002	906	184.59
6	A	886	801	293.08
7	A	721	652	12.19
8	A	581	526	3.71
9	A	499	451	1.05
10	A	480	434	0.54
11	A	430	389	0.68
12	A	384	347	0.35
13	A	343	310	0.62
14	A	313	283	0.05
15	A	261	236	0.10
16	A	217	196	0.74
17	A	177	160	0.46
18	A	79	72	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.573	0.144	0.309
C2	-0.725	-0.522	-0.223
F3	0.476	0.245	1.617
Cl4	1.952	-0.886	-0.077
Cl5	0.797	1.743	-0.383
Cl6	-2.159	0.397	0.223
F7	-0.667	-0.638	-1.524
F8	-0.821	-1.722	0.296

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5533	1.3159	1.7634	1.7566	2.7458	2.3467	2.3288
C2	1.5533		2.3271	2.7058	2.7341	1.7606	1.3074	1.3101
F3	1.3159	2.3271		2.5150	2.5194	2.9852	3.4567	2.7003
Cl4	1.7634	2.7058	2.5150		2.8882	4.3172	3.0022	2.9195
Cl5	1.7566	2.7341	2.5194	2.8882		3.3044	3.0192	3.8835
Cl6	2.7458	1.7606	2.9852	4.3172	3.3044		2.5198	2.5071
F7	2.3467	1.3074	3.4567	3.0022	3.0192	2.5198		2.1233
F8	2.3288	1.3101	2.7003	2.9195	3.8835	2.5071	2.1233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	111.755	C1	C2	F7	109.932
C1	C2	F8	108.539	C2	C1	F3	108.115
C2	C1	Cl4	109.173	C2	C1	Cl5	111.237
F3	C1	Cl4	108.653	F3	C1	Cl5	109.329
Cl4	C1	Cl5	110.270	Cl6	C2	F7	109.546
Cl6	C2	F8	108.572	F7	C2	F8	108.421

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

using model chemistry: HF/daug-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	1.780
2	C	2.532
3	F	-0.717
4	Cl	-0.668
5	Cl	-0.677
6	Cl	-0.729
7	F	-0.760
8	F	-0.761

	x	y	z	Total
	0.120	0.412	-0.171	0.462
CHELPG
AIM
ESP

	x	y	z
x	10.743	-0.926	-0.450
y	-0.926	9.967	-0.189
z	-0.450	-0.189	8.027

<r²>	361.773
(<r²>)^1/2	19.020

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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