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All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-1516.447734
Energy at 298.15K-1516.448790
HF Energy-1515.710797
Nuclear repulsion energy367.275885
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=FULL/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 A1 1135 1060 183.74      
2 A1 552 515 2.64      
3 A1 369 345 0.00      
4 E 893 834 274.36      
4 E 893 834 274.36      
5 E 409 382 0.21      
5 E 409 382 0.21      
6 E 259 242 0.02      
6 E 259 242 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 2588.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2418.9 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 MP2=FULL/6-31G**
ABC
0.08199 0.08199 0.05728

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.234
F2 0.000 0.000 1.587
Cl3 0.000 1.675 -0.308
Cl4 1.451 -0.837 -0.308
Cl5 -1.451 -0.837 -0.308

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4 Cl5
C11.35391.76021.76021.7602
F21.35392.52922.52922.5292
Cl31.76022.52922.90112.9011
Cl41.76022.52922.90112.9011
Cl51.76022.52922.90112.9011

picture of Trichloromonofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 107.907 F2 C1 Cl4 107.907
F2 C1 Cl5 107.907 Cl3 C1 Cl4 110.989
Cl3 C1 Cl5 110.989 Cl4 C1 Cl5 110.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability