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All results from a given calculation for ClO2F (Chloryl fluoride)

using model chemistry: B2PLYP=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-710.014828
Energy at 298.15K-710.016330
HF Energy-709.705006
Nuclear repulsion energy185.186675
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 B2PLYP=FULL/TZVP
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' 1027 980 59.90      
2 A' 553 528 119.64      
3 A' 487 465 68.60      
4 A' 333 318 4.57      
5 A" 1157 1104 179.88      
6 A" 288 275 8.10      

Unscaled Zero Point Vibrational Energy (zpe) 1923.1 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 1835.0 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 B2PLYP=FULL/TZVP
ABC
0.29862 0.24182 0.15037

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.357 0.152 0.000
F2 -1.308 0.870 0.000
O3 0.357 -0.650 1.243
O4 0.357 -0.650 -1.243

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.81321.47911.4791
F21.81322.57442.5744
O31.47912.57442.4859
O41.47912.57442.4859

picture of Chloryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 O3 102.398 F2 Cl1 O4 102.398
O3 Cl1 O4 114.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability