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All results from a given calculation for CHFCl (Chlorofluoromethyl radical)

using model chemistry: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-597.999525
Energy at 298.15K 
HF Energy-597.401702
Nuclear repulsion energy93.808951
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 MP3/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3242 3063 7.58      
2 A 1346 1271 73.29      
3 A 1233 1165 174.91      
4 A 878 829 54.18      
5 A 768 725 25.97      
6 A 418 395 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 3941.9 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3723.9 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 MP3/cc-pVTZ
ABC
1.96255 0.19712 0.18029

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.543 0.544 -0.129
H2 0.722 1.494 0.349
F3 1.515 -0.339 0.027
Cl4 -1.036 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07891.32251.7107
H21.07892.02312.3971
F31.32252.02312.5621
Cl41.71072.39712.5621

picture of Chlorofluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 114.419 H2 C1 Cl4 116.645
F3 C1 Cl4 114.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability