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

using model chemistry: B2PLYP/cc-pVTZ

19 10 17 12 22

States and conformations

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

Conformer 1 (C1)

Jump to S1C2
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-1755.920315
Energy at 298.15K-1755.922099
HF Energy-1755.389647
Nuclear repulsion energy700.908961
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 B2PLYP/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 1229 1179 55.61      
2 A 1198 1149 196.07      
3 A 1136 1089 170.47      
4 A 1044 1002 87.47      
5 A 894 858 163.39      
6 A 805 772 279.81      
7 A 658 632 10.10      
8 A 534 513 2.77      
9 A 458 440 1.34      
10 A 438 420 0.11      
11 A 393 377 0.13      
12 A 352 337 0.21      
13 A 315 302 0.61      
14 A 288 276 0.07      
15 A 241 231 0.10      
16 A 200 192 0.75      
17 A 163 157 0.51      
18 A 72 69 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 5208.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4996.9 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 B2PLYP/cc-pVTZ
ABC
0.05270 0.03635 0.02970

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.593 0.223 0.270
C2 -0.724 -0.513 -0.200
F3 0.484 0.294 1.631
Cl4 1.950 -0.877 -0.086
Cl5 0.788 1.710 -0.398
Cl6 -2.174 0.395 0.194
F7 -0.673 -0.711 -1.521
F8 -0.789 -1.710 0.391

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C11.58081.36691.78201.64192.77382.38372.3794
C21.58082.33722.70102.69621.75581.33681.3360
F31.36692.33722.54252.49303.02333.50442.6781
Cl41.78202.70102.54252.85254.32462.99422.9026
Cl51.64192.69622.49302.85253.29453.04193.8478
Cl62.77381.75583.02334.32463.29452.53352.5273
F72.38371.33683.50442.99423.04192.53352.1606
F82.37941.33602.67812.90263.84782.52732.1606

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 112.367 C1 C2 F7 109.293
C1 C2 F8 109.037 C2 C1 F3 104.681
C2 C1 Cl4 106.725 C2 C1 Cl5 113.558
F3 C1 Cl4 106.953 F3 C1 Cl5 111.580
Cl4 C1 Cl5 112.777 Cl6 C2 F7 109.264
Cl6 C2 F8 108.900 F7 C2 F8 107.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.275      
2 C 0.465      
3 F -0.170      
4 Cl -0.072      
5 Cl -0.064      
6 Cl -0.095      
7 F -0.169      
8 F -0.171      


Electric dipole moments


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 10.085 -1.229 -0.630
y -1.229 9.331 -0.215
z -0.630 -0.215 6.978


<r2> (average value of r2) Å2
<r2> 365.924
(<r2>)1/2 19.129

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-1755.919610
Energy at 298.15K-1755.921405
HF Energy-1755.388703
Nuclear repulsion energy702.226037
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 B2PLYP/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' 1222 1172 166.38      
2 A' 1108 1063 7.60      
3 A' 1040 998 279.57      
4 A' 883 847 149.49      
5 A' 635 609 17.29      
6 A' 506 486 4.23      
7 A' 438 420 0.08      
8 A' 373 358 0.19      
9 A' 306 293 1.48      
10 A' 251 241 0.03      
11 A' 168 161 0.25      
12 A" 1181 1133 138.01      
13 A" 894 857 236.42      
14 A" 458 439 2.94      
15 A" 382 366 0.29      
16 A" 311 298 0.68      
17 A" 180 173 0.55      
18 A" 76 73 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5204.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4992.9 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 B2PLYP/cc-pVTZ
ABC
0.04746 0.03596 0.03366

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.560 -0.445 0.000
C2 -0.174 0.924 0.000
F3 1.904 -0.137 0.000
Cl4 0.251 -1.360 1.458
Cl5 0.251 -1.360 -1.458
Cl6 -1.912 0.882 0.000
F7 0.251 1.645 1.075
F8 0.251 1.645 -1.075

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C11.55331.37921.74931.74932.80592.36972.3697
C21.55332.33362.74322.74321.73881.36161.3616
F31.37922.33362.52132.52133.95042.65762.6576
Cl41.74932.74322.52132.91643.44003.02903.9298
Cl51.74932.74322.52132.91643.44003.92983.0290
Cl62.80591.73883.95043.44003.44002.53272.5327
F72.36971.36162.65763.02903.92982.53272.1493
F82.36971.36162.65763.92983.02902.53272.1493

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 116.811 C1 C2 F7 108.591
C1 C2 F8 108.591 C2 C1 F3 105.300
C2 C1 Cl4 112.192 C2 C1 Cl5 112.192
F3 C1 Cl4 106.803 F3 C1 Cl5 106.803
Cl4 C1 Cl5 112.941 Cl6 C2 F7 108.942
Cl6 C2 F8 108.942 F7 C2 F8 104.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.273      
2 C 0.459      
3 F -0.172      
4 Cl -0.065      
5 Cl -0.065      
6 Cl -0.089      
7 F -0.171      
8 F -0.171      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.651 -0.621 0.000 0.900
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -63.681 -0.161 0.000
y -0.161 -64.055 0.000
z 0.000 0.000 -63.027
Traceless
 xyz
x -0.140 -0.161 0.000
y -0.161 -0.701 0.000
z 0.000 0.000 0.841
Polar
3z2-r21.682
x2-y20.374
xy-0.161
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.546 -0.054 0.000
y -0.054 8.059 0.000
z 0.000 0.000 9.337


<r2> (average value of r2) Å2
<r2> 359.266
(<r2>)1/2 18.954