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All results from a given calculation for CF2ClCF2Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-1393.697742
Energy at 298.15K-1393.699896
HF Energy-1392.428422
Nuclear repulsion energy611.931878
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 CCSD(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1347 1296        
2 Ag 1120 1077        
3 Ag 707 680        
4 Ag 450 433        
5 Ag 359 345        
6 Ag 262 252        
7 Au 1260 1212        
8 Au 381 367        
9 Au 222 214        
10 Au 71 69        
11 Bg 1252 1204        
12 Bg 553 532        
13 Bg 330 317        
14 Bu 1183 1138        
15 Bu 875 842        
16 Bu 599 576        
17 Bu 440 423        
18 Bu 173 167        

Unscaled Zero Point Vibrational Energy (zpe) 5791.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5572.0 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 CCSD(T)/6-31G*
ABC
0.07335 0.03869 0.03487

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.243 0.732 0.000
C2 0.243 -0.732 0.000
Cl3 -2.002 0.810 0.000
Cl4 2.002 -0.810 0.000
F5 0.243 1.350 1.095
F6 0.243 1.350 -1.095
F7 -0.243 -1.350 1.095
F8 -0.243 -1.350 -1.095

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 F5 F6 F7 F8
C11.54241.76082.72371.34741.34742.35192.3519
C21.54242.72371.76082.35192.35191.34741.3474
Cl31.76082.72374.31952.55502.55502.99312.9931
Cl42.72371.76084.31952.99312.99312.55502.5550
F51.34742.35192.55502.99312.18912.74273.5092
F61.34742.35192.55502.99312.18913.50922.7427
F72.35191.34742.99312.55502.74273.50922.1891
F82.35191.34742.99312.55503.50922.74272.1891

picture of 1,2-Dichloro-1,1,2,2-tetrafluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl4 110.912 C1 C2 F7 108.757
C1 C2 F8 108.757 C2 C1 Cl3 110.912
C2 C1 F5 108.757 C2 C1 F6 108.757
Cl3 C1 F5 109.859 Cl3 C1 F6 109.859
Cl4 C2 F7 109.859 Cl4 C2 F8 109.859
F5 C1 F6 108.648 F7 C2 F8 108.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability