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

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-337.562141
Energy at 298.15K-337.563092
HF Energy-337.562141
Nuclear repulsion energy124.287229
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 wB97X-D/6-311G**
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 1101 1053 48.81      
2 A1 706 675 15.73      
3 E 1278 1223 384.82      
3 E 1278 1223 385.27      
4 E 514 492 1.81      
4 E 514 492 1.81      

Unscaled Zero Point Vibrational Energy (zpe) 2695.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2578.6 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 wB97X-D/6-311G**
ABC
0.36304 0.36304 0.18793

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.362
F2 0.000 1.361 -0.080
F3 1.178 -0.680 -0.080
F4 -1.178 -0.680 -0.080

Atom - Atom Distances (Å)
  C1 F2 F3 F4
C11.43071.43071.4307
F21.43072.35662.3566
F31.43072.35662.3566
F41.43072.35662.3566

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 110.895 F2 C1 F4 110.895
F3 C1 F4 110.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability