return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31+G**
 hartrees
Energy at 0K-796.497908
Energy at 298.15K 
HF Energy-795.672175
Nuclear repulsion energy248.835785
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)/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 1132 1087        
2 A1 776 745        
3 A1 481 462        
4 E 1226 1176        
4 E 1226 1176        
5 E 546 524        
5 E 546 524        
6 E 349 335        
6 E 349 335        

Unscaled Zero Point Vibrational Energy (zpe) 3315.9 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 3181.9 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 CCSD(T)/6-31+G**
ABC
0.18730 0.10971 0.10971

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.339
Cl2 0.000 0.000 1.411
F3 0.000 1.257 -0.813
F4 1.088 -0.628 -0.813
F5 -1.088 -0.628 -0.813

Atom - Atom Distances (Å)
  C1 Cl2 F3 F4 F5
C11.74951.34331.34331.3433
Cl21.74952.55442.55442.5544
F31.34332.55442.17662.1766
F41.34332.55442.17662.1766
F51.34332.55442.17662.1766

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 110.686 Cl2 C1 F4 110.686
Cl2 C1 F5 110.686 F3 C1 F4 108.229
F3 C1 F5 108.229 F4 C1 F5 108.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability