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All results from a given calculation for CF3Cl (Methane, chlorotrifluoro-)

using model chemistry: CCSD(T)/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/cc-pCVTZ
 hartrees
Energy at 0K-797.001327
Energy at 298.15K 
HF Energy-795.836379
Nuclear repulsion energy250.771607
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 CCSD(T)/cc-pCVTZ
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 1132 1093        
2 A1 793 766        
3 A1 480 463        
4 E 1260 1218        
4 E 1260 1218        
5 E 569 549        
5 E 568 549        
6 E 351 339        
6 E 351 339        

Unscaled Zero Point Vibrational Energy (zpe) 3382.1 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 3267.1 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 CCSD(T)/cc-pCVTZ
ABC
0.19169 0.11084 0.11084

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.350
Cl2 0.000 0.000 1.408
F3 0.000 1.242 -0.809
F4 1.076 -0.621 -0.809
F5 -1.076 -0.621 -0.809

Atom - Atom Distances (Å)
  C1 Cl2 F3 F4 F5
C11.75851.32421.32421.3242
Cl21.75852.54152.54152.5415
F31.32422.54152.15152.1515
F41.32422.54152.15152.1515
F51.32422.54152.15152.1515

picture of Methane, chlorotrifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 F3 110.269 Cl2 C1 F4 110.269
Cl2 C1 F5 110.269 F3 C1 F4 108.661
F3 C1 F5 108.661 F4 C1 F5 108.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability