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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-336.942521
Energy at 298.15K-336.943482
HF Energy-336.221583
Nuclear repulsion energy124.122779
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 MP2/6-311G*
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 1122 1066 54.99      
2 A1 715 680 16.07      
3 E 1298 1234 385.17      
3 E 1298 1234 385.17      
4 E 519 493 2.21      
4 E 519 493 2.21      

Unscaled Zero Point Vibrational Energy (zpe) 2735.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2599.7 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 MP2/6-311G*
ABC
0.36200 0.36200 0.18729

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.355
F2 0.000 1.362 -0.079
F3 1.180 -0.681 -0.079
F4 -1.180 -0.681 -0.079

Atom - Atom Distances (Å)
  C1 F2 F3 F4
C11.43001.43001.4300
F21.43002.35982.3598
F31.43002.35982.3598
F41.43002.35982.3598

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 111.194 F2 C1 F4 111.194
F3 C1 F4 111.194
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability