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All results from a given calculation for CF3 (Trifluoromethyl radical)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-336.685464
Energy at 298.15K-336.686438
HF Energy-336.130338
Nuclear repulsion energy124.279600
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 CISD/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 1164 1078 54.16      
2 A1 725 671 17.82      
3 E 1377 1274 355.12      
3 E 1377 1274 355.12      
4 E 521 482 3.22      
4 E 521 482 3.22      

Unscaled Zero Point Vibrational Energy (zpe) 2842.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2631.2 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 CISD/6-31G*
ABC
0.36296 0.36296 0.18785

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.326
F2 0.000 1.255 -0.072
F3 1.087 -0.627 -0.072
F4 -1.087 -0.627 -0.072

Atom - Atom Distances (Å)
  C1 F2 F3 F4
C11.31661.31661.3166
F21.31662.17342.1734
F31.31662.17342.1734
F41.31662.17342.1734

picture of Trifluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 111.254 F2 C1 F4 111.254
F3 C1 F4 111.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability