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

using model chemistry: TPSSh/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C1 1A
1 2 yes CS 1A'

Conformer 1 (C1)

Jump to S1C2
Energy calculated at TPSSh/cc-pVTZ
 hartrees
Energy at 0K-1756.560606
Energy at 298.15K-1756.562227
HF Energy-1756.560606
Nuclear repulsion energy699.328967
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at TPSSh/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 1200 1162 58.50      
2 A 1173 1136 217.47      
3 A 1115 1079 164.89      
4 A 1012 980 91.34      
5 A 863 836 162.69      
6 A 781 756 305.06      
7 A 646 625 10.97      
8 A 523 507 3.00      
9 A 448 434 1.73      
10 A 425 412 0.05      
11 A 382 370 0.10      
12 A 341 330 0.21      
13 A 305 295 0.61      
14 A 278 269 0.08      
15 A 231 224 0.11      
16 A 189 183 0.70      
17 A 154 149 0.51      
18 A 67 65 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 5066.0 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 4905.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at TPSSh/cc-pVTZ
ABC
0.05241 0.03623 0.02959

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.594 0.225 0.271
C2 -0.723 -0.519 -0.199
F3 0.484 0.301 1.633
Cl4 1.959 -0.867 -0.086
Cl5 0.775 1.710 -0.402
Cl6 -2.176 0.391 0.194
F7 -0.670 -0.718 -1.522
F8 -0.784 -1.717 0.395

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C11.58331.36921.78481.63952.77542.38742.3844
C21.58332.34202.70692.69261.75871.33941.3388
F31.36922.34202.54862.49233.02553.51092.6855
Cl41.78482.70692.54862.85324.33122.99972.9118
Cl51.63952.69262.49232.85323.28683.03873.8479
Cl62.77541.75873.02554.33123.28682.53842.5337
F72.38741.33943.51092.99973.03872.53842.1654
F82.38441.33882.68552.91183.84792.53372.1654

picture of Ethane, 1,1,2-trichloro-1,2,2-trifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl6 112.185 C1 C2 F7 109.259
C1 C2 F8 109.085 C2 C1 F3 104.745
C2 C1 Cl4 106.818 C2 C1 Cl5 113.320
F3 C1 Cl4 107.074 F3 C1 Cl5 111.545
Cl4 C1 Cl5 112.796 Cl6 C2 F7 109.291
Cl6 C2 F8 109.018 F7 C2 F8 107.908
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.207      
2 C 0.382      
3 F -0.126      
4 Cl -0.064      
5 Cl -0.052      
6 Cl -0.089      
7 F -0.128      
8 F -0.131      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.111 0.290 -0.115 0.331
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.412 -1.258 -0.643
y -1.258 9.537 -0.224
z -0.643 -0.224 7.103


<r2> (average value of r2) Å2
<r2> 366.908
(<r2>)1/2 19.155

Conformer 2 (CS)

Jump to S1C1
Energy calculated at TPSSh/cc-pVTZ
 hartrees
Energy at 0K-1756.560606
Energy at 298.15K-1756.562228
HF Energy-1756.560606
Nuclear repulsion energy699.314121
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at TPSSh/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 1199 1161 58.64      
2 A 1173 1135 216.85      
3 A 1114 1078 165.39      
4 A 1012 980 91.25      
5 A 863 836 162.72      
6 A 781 756 304.90      
7 A 646 625 10.97      
8 A 523 506 2.99      
9 A 448 434 1.72      
10 A 425 412 0.05      
11 A 382 370 0.10      
12 A 341 330 0.20      
13 A 305 295 0.61      
14 A 278 269 0.08      
15 A 231 224 0.11      
16 A 189 183 0.70      
17 A 154 149 0.51      
18 A 67 65 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 5065.3 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 4904.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at TPSSh/cc-pVTZ
ABC
0.05240 0.03623 0.02959

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.589 0.148 0.308
C2 -0.743 -0.538 -0.189
F3 0.533 0.233 1.647
Cl4 1.963 -0.887 -0.141
Cl5 0.806 1.768 -0.373
Cl6 -2.180 0.450 0.152
F7 -0.679 -0.783 -1.500
F8 -0.864 -1.702 0.457

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C11.57801.34371.77811.77042.78912.39602.3568
C21.57802.36572.72932.78321.77591.33521.3371
F31.34372.36572.54932.55153.10543.52262.6671
Cl41.77812.72932.54932.90574.36292.97283.0028
Cl51.77042.78322.55152.90573.30513.15953.9389
Cl62.78911.77593.10544.36293.30512.54962.5398
F72.39601.33523.52262.97283.15952.54962.1700
F82.35681.33712.66713.00283.93892.53982.1700

picture of Ethane, 1,1,2-trichloro-1,2,2-trifluoro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl6 112.392 C1 C2 F7 110.384
C1 C2 F8 107.603 C2 C1 F3 107.858
C2 C1 Cl4 108.678 C2 C1 Cl5 112.316
F3 C1 Cl4 108.697 F3 C1 Cl5 109.265
Cl4 C1 Cl5 109.942 Cl6 C2 F7 109.253
Cl6 C2 F8 108.525 F7 C2 F8 108.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.207      
2 C 0.382      
3 F -0.126      
4 Cl -0.064      
5 Cl -0.052      
6 Cl -0.089      
7 F -0.128      
8 F -0.131      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.109 0.292 -0.117 0.332
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.411 -1.258 -0.644
y -1.258 9.538 -0.224
z -0.644 -0.224 7.104


<r2> (average value of r2) Å2
<r2> 366.915
(<r2>)1/2 19.155