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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-1386.266741
Energy at 298.15K-1386.268357
HF Energy-1385.466173
Nuclear repulsion energy592.289718
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 MP4/3-21G
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 1255 1217        
2 Ag 991 961        
3 Ag 651 631        
4 Ag 365 354        
5 Ag 343 332        
6 Ag 238 231        
7 Au 1283 1244        
8 Au 321 311        
9 Au 198 192        
10 Au 54 52        
11 Bg 1250 1212        
12 Bg 500 484        
13 Bg 284 275        
14 Bu 1149 1114        
15 Bu 749 726        
16 Bu 556 539        
17 Bu 372 361        
18 Bu 154 149        

Unscaled Zero Point Vibrational Energy (zpe) 5354.8 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 5193.1 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 MP4/3-21G
ABC
0.06970 0.03592 0.03255

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.227 0.734 0.000
C2 0.227 -0.734 0.000
Cl3 -2.126 0.772 0.000
Cl4 2.126 -0.772 0.000
F5 0.227 1.367 1.127
F6 0.227 1.367 -1.127
F7 -0.227 -1.367 1.127
F8 -0.227 -1.367 -1.127

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 F5 F6 F7 F8
C11.53641.89872.79371.37091.37092.38462.3846
C21.53642.79371.89872.38462.38461.37091.3709
Cl31.89872.79374.52322.67642.67643.07443.0744
Cl42.79371.89874.52323.07443.07442.67642.6764
F51.37092.38462.67643.07442.25482.77253.5736
F61.37092.38462.67643.07442.25483.57362.7725
F72.38461.37093.07442.67642.77253.57362.2548
F82.38461.37093.07442.67643.57362.77252.2548

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 108.375 C1 C2 F7 110.079
C1 C2 F8 110.079 C2 C1 Cl3 108.375
C2 C1 F5 110.079 C2 C1 F6 110.079
Cl3 C1 F5 108.807 Cl3 C1 F6 108.807
Cl4 C2 F7 108.807 Cl4 C2 F8 108.807
F5 C1 F6 110.640 F7 C2 F8 110.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability