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	hartrees
Energy at 0K	-1035.703394
Energy at 298.15K	-1035.705906
HF Energy	-1035.703394
Nuclear repulsion energy	534.898453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1361	1301	73.73
2	A'	1252	1197	270.42
3	A'	1151	1100	201.93
4	A'	984	940	270.72
5	A'	773	739	35.15
6	A'	659	630	13.72
7	A'	562	537	6.69
8	A'	442	423	0.02
9	A'	367	351	0.04
10	A'	316	302	1.50
11	A'	184	176	1.11
12	A"	1265	1210	348.43
13	A"	1214	1161	127.85
14	A"	601	574	0.92
15	A"	455	435	1.36
16	A"	334	319	0.02
17	A"	223	213	2.02
18	A"	67	64	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.085	-0.640	0.000
C2	-0.626	0.747	0.000
Cl3	1.841	-0.461	0.000
F4	-0.295	-1.316	1.081
F5	-0.295	-1.316	-1.081
F6	-1.938	0.554	0.000
F7	-0.295	1.438	1.080
F8	-0.295	1.438	-1.080

	C1	C2	Cl3	F4	F5	F6	F7	F8
C1		1.5595	1.7647	1.3303	1.3303	2.3500	2.3729	2.3729
C2	1.5595		2.7472	2.3526	2.3526	1.3262	1.3240	1.3240
Cl3	1.7647	2.7472		2.5418	2.5418	3.9132	3.0550	3.0550
F4	1.3303	2.3526	2.5418		2.1628	2.7142	2.7538	3.5005
F5	1.3303	2.3526	2.5418	2.1628		2.7142	3.5005	2.7538
F6	2.3500	1.3262	3.9132	2.7142	2.7142		2.1562	2.1562
F7	2.3729	1.3240	3.0550	2.7538	3.5005	2.1562		2.1592
F8	2.3729	1.3240	3.0550	3.5005	2.7538	2.1562	2.1592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.776	C1	C2	F7	110.490
C1	C2	F8	110.490	C2	C1	Cl3	111.314
C2	C1	F4	108.738	C2	C1	F5	108.738
Cl3	C1	F4	109.620	Cl3	C1	F5	109.620
F4	C1	F5	108.763	F6	C2	F7	108.895
F6	C2	F8	108.895	F7	C2	F8	109.258

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)

using model chemistry: wB97X-D/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	0.309
2	C	0.455
3	Cl	-0.077
4	F	-0.134
5	F	-0.134
6	F	-0.141
7	F	-0.139
8	F	-0.139

	x	y	z	Total
	0.310	-0.017	0.000	0.310
CHELPG
AIM
ESP

	x	y	z
x	6.726	0.006	0.000
y	0.006	5.001	0.000
z	0.000	0.000	4.919

<r²>	249.514
(<r²>)^1/2	15.796

All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CF₃CF₂Cl (pentafluorochloroethane)