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

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-630.922923
Energy at 298.15K-630.923380
HF Energy-630.499584
Nuclear repulsion energy104.598128
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 QCISD/3-21G*
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' 782 751 11.89      
2 A' 530 509 22.76      
3 A' 269 258 9.92      

Unscaled Zero Point Vibrational Energy (zpe) 790.0 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 759.3 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 QCISD/3-21G*
ABC
1.17938 0.24054 0.19979

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.297 -0.739 0.000
Cl2 0.000 0.466 0.000
O3 1.459 -0.158 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.77072.8170
Cl21.77071.5870
O32.81701.5870

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 113.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability