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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-136.198242
Energy at 298.15K-136.199865
HF Energy-135.561536
Nuclear repulsion energy229.774297
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 MP2/CEP-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 1203 1162 0.00      
2 Ag 1008 974 0.00      
3 Ag 617 596 0.00      
4 Ag 408 394 0.00      
5 Ag 326 315 0.00      
6 Ag 238 230 0.00      
7 Au 1045 1009 331.22      
8 Au 342 331 1.18      
9 Au 212 205 3.82      
10 Au 62 60 1.07      
11 Bg 1038 1003 0.00      
12 Bg 495 478 0.00      
13 Bg 295 285 0.00      
14 Bu 1014 980 315.22      
15 Bu 806 779 263.35      
16 Bu 522 505 18.62      
17 Bu 397 383 8.84      
18 Bu 156 151 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 5090.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4919.3 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 MP2/CEP-31G
ABC
0.06700 0.03510 0.03168

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.261 0.750 0.000
C2 -0.261 -0.750 0.000
Cl3 -1.089 1.988 0.000
Cl4 1.089 -1.988 0.000
F5 1.089 0.941 1.146
F6 1.089 0.941 -1.146
F7 -1.089 -0.941 1.146
F8 -1.089 -0.941 -1.146

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 F5 F6 F7 F8
C11.58891.83242.86121.42701.42702.44902.4490
C21.58892.86121.83242.44902.44901.42701.4270
Cl31.83242.86124.53472.67582.67583.14543.1454
Cl42.86121.83244.53473.14543.14542.67582.6758
F51.42702.44902.67583.14542.29282.87863.6801
F61.42702.44902.67583.14542.29283.68012.8786
F72.44901.42703.14542.67582.87863.68012.2928
F82.44901.42703.14542.67583.68012.87862.2928

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 113.309 C1 C2 F7 108.472
C1 C2 F8 108.472 C2 C1 Cl3 113.309
C2 C1 F5 108.472 C2 C1 F6 108.472
Cl3 C1 F5 109.735 Cl3 C1 F6 109.735
Cl4 C2 F7 109.735 Cl4 C2 F8 109.735
F5 C1 F6 106.906 F7 C2 F8 106.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability