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All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-1516.494210
Energy at 298.15K-1516.495284
HF Energy-1515.718830
Nuclear repulsion energy367.145997
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 MP3=FULL/6-31+G**
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 1128 1051 187.75      
2 A1 556 518 0.95      
3 A1 370 345 0.07      
4 E 906 844 237.16      
4 E 906 844 237.15      
5 E 412 384 0.67      
5 E 412 384 0.67      
6 E 258 241 0.07      
6 E 258 241 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 2603.1 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2425.1 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 MP3=FULL/6-31+G**
ABC
0.08198 0.08198 0.05713

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

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 1.677 -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
C11.34271.76391.76391.7639
F21.34272.52602.52602.5260
Cl31.76392.52602.90512.9051
Cl41.76392.52602.90512.9051
Cl51.76392.52602.90512.9051

picture of Trichloromonofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.033 F2 C1 Cl4 108.033
F2 C1 Cl5 108.033 Cl3 C1 Cl4 110.871
Cl3 C1 Cl5 110.871 Cl4 C1 Cl5 110.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability