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

using model chemistry: CID/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/cc-pV(T+d)Z
 hartrees
Energy at 0K-709.301563
Energy at 298.15K-709.303609
HF Energy-708.495028
Nuclear repulsion energy200.317463
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 CID/cc-pV(T+d)Z
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' 1281 1281 102.51      
2 A' 742 742 227.97      
3 A' 639 639 68.65      
4 A' 483 483 0.41      
5 A" 1443 1443 314.07      
6 A" 431 431 12.47      

Unscaled Zero Point Vibrational Energy (zpe) 2509.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2509.3 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 CID/cc-pV(T+d)Z
ABC
0.33531 0.29791 0.17873

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.321 0.157 0.000
F2 -1.178 0.764 0.000
O3 0.321 -0.597 1.173
O4 0.321 -0.597 -1.173

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.61741.39401.3940
F21.61742.33962.3396
O31.39402.33962.3456
O41.39402.33962.3456

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 101.702 F2 Cl1 O4 101.702
O3 Cl1 O4 114.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability