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All results from a given calculation for FClO (chlorosyl fluoride)

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 CS 1A'
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-634.357788
Energy at 298.15K-634.358490
HF Energy-633.654851
Nuclear repulsion energy111.913675
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' 1131 1068 89.04      
2 A' 668 631 126.58      
3 A' 335 316 11.44      

Unscaled Zero Point Vibrational Energy (zpe) 1066.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1007.7 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 MP3/cc-pVTZ
ABC
1.22356 0.28499 0.23115

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.190 -0.710 0.000
Cl2 0.000 0.458 0.000
O3 1.338 -0.174 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.66752.5842
Cl21.66751.4803
O32.58421.4803

picture of chlorosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 Cl2 O3 110.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability