return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-634.093156
Energy at 298.15K-634.093687
HF Energy-633.529047
Nuclear repulsion energy106.519971
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=FULL/6-31+G**
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' 1269 1192 42.39      
2 A' 486 456 140.40      
3 A' 282 265 13.35      

Unscaled Zero Point Vibrational Energy (zpe) 1018.3 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 956.4 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=FULL/6-31+G**
ABC
1.21565 0.24699 0.20528

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.250 -0.827 0.000
Cl2 0.000 0.470 0.000
O3 1.407 -0.068 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.80152.7636
Cl21.80151.5059
O32.76361.5059

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 113.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability