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All results from a given calculation for CFCl3 (Trichloromonofluoromethane)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1516.518039
Energy at 298.15K-1516.519055
HF Energy-1515.784338
Nuclear repulsion energy365.095453
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/cc-pVDZ
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 1129 1075 212.48      
2 A1 543 517 2.33      
3 A1 359 342 0.00      
4 E 864 823 278.42      
4 E 864 823 278.42      
5 E 407 388 0.00      
5 E 407 388 0.00      
6 E 252 240 0.01      
6 E 252 240 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2538.1 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2417.5 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/cc-pVDZ
ABC
0.08097 0.08097 0.05664

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.251
F2 0.000 0.000 1.597
Cl3 0.000 1.684 -0.311
Cl4 1.459 -0.842 -0.311
Cl5 -1.459 -0.842 -0.311

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4 Cl5
C11.34631.77571.77571.7757
F21.34632.54572.54572.5457
Cl31.77572.54572.91732.9173
Cl41.77572.54572.91732.9173
Cl51.77572.54572.91732.9173

picture of Trichloromonofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.467 F2 C1 Cl4 108.467
F2 C1 Cl5 108.467 Cl3 C1 Cl4 110.456
Cl3 C1 Cl5 110.456 Cl4 C1 Cl5 110.456
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability