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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-709.460805
Energy at 298.15K-709.462566
HF Energy-708.489200
Nuclear repulsion energy193.335659
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/Def2TZVPP
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' 1217 1158 63.65      
2 A' 622 592 99.19      
3 A' 537 511 127.19      
4 A' 398 379 9.14      
5 A" 1378 1311 231.49      
6 A" 354 337 7.61      

Unscaled Zero Point Vibrational Energy (zpe) 2253.2 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2143.9 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 MP2/Def2TZVPP
ABC
0.31953 0.26905 0.16495

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.331 0.166 0.000
F2 -1.214 0.763 0.000
O3 0.331 -0.606 1.194
O4 0.331 -0.606 -1.194

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.65611.42191.4219
F21.65612.38442.3844
O31.42192.38442.3888
O41.42192.38442.3888

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 101.278 F2 Cl1 O4 101.278
O3 Cl1 O4 114.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability