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All results from a given calculation for ClOF3 (Chlorine trifluoride oxide)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-833.238610
Energy at 298.15K-833.240568
HF Energy-832.216212
Nuclear repulsion energy282.564057
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 CCSD(T)=FULL/cc-pVDZ
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' 1123 1082        
2 A' 613 590        
3 A' 476 459        
4 A' 420 404        
5 A' 285 274        
6 A' 195 188        
7 A" 734 707        
8 A" 460 443        
9 A" 359 346        

Unscaled Zero Point Vibrational Energy (zpe) 2331.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 2245.8 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 CCSD(T)=FULL/cc-pVDZ
ABC
0.20752 0.12271 0.09453

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.301 0.046 0.000
O2 0.245 -1.417 0.000
F3 -1.277 0.713 0.000
F4 0.245 0.230 1.757
F5 0.245 0.230 -1.757

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.46391.71331.76711.7671
O21.46392.61782.40822.4082
F31.71332.61782.37362.3736
F41.76712.40822.37363.5130
F51.76712.40822.37363.5130

picture of Chlorine trifluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 F3 110.717 O2 Cl1 F4 95.923
O2 Cl1 F5 95.923 F3 Cl1 F4 85.981
F3 Cl1 F5 85.981 F4 Cl1 F5 167.455
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability