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All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-1516.584864
Energy at 298.15K-1516.585943
HF Energy-1515.821432
Nuclear repulsion energy367.116798
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1118 1062 205.43      
2 A1 550 522 2.44      
3 A1 368 350 0.12      
4 E 880 836 290.48      
4 E 880 836 290.48      
5 E 415 394 0.00      
5 E 415 394 0.00      
6 E 261 248 0.12      
6 E 261 248 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 2573.5 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2445.4 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 MP2/6-311G**
ABC
0.08195 0.08195 0.05710

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.239
F2 0.000 0.000 1.582
Cl3 0.000 1.678 -0.307
Cl4 1.453 -0.839 -0.307
Cl5 -1.453 -0.839 -0.307

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4 Cl5
C11.34291.76411.76411.7641
F21.34292.52622.52622.5262
Cl31.76412.52622.90562.9056
Cl41.76412.52622.90562.9056
Cl51.76412.52622.90562.9056

picture of Trichloromonofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.024 F2 C1 Cl4 108.024
F2 C1 Cl5 108.024 Cl3 C1 Cl4 110.879
Cl3 C1 Cl5 110.879 Cl4 C1 Cl5 110.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability