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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-833.380391
Energy at 298.15K-833.382282
HF Energy-832.298616
Nuclear repulsion energy283.223378
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)/6-311G*
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' 1148 1105        
2 A' 594 571        
3 A' 456 439        
4 A' 416 401        
5 A' 278 268        
6 A' 192 185        
7 A" 702 676        
8 A" 458 441        
9 A" 359 346        

Unscaled Zero Point Vibrational Energy (zpe) 2301.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2215.1 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)/6-311G*
ABC
0.21066 0.12200 0.09455

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.300 0.038 0.000
O2 0.244 -1.402 0.000
F3 -1.272 0.702 0.000
F4 0.244 0.236 1.764
F5 0.244 0.236 -1.764

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.44091.70651.77581.7758
O21.44092.59272.40662.4066
F31.70652.59272.37192.3719
F41.77582.40662.37193.5278
F51.77582.40662.37193.5278

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 110.644 O2 Cl1 F4 96.306
O2 Cl1 F5 96.306 F3 Cl1 F4 85.838
F3 Cl1 F5 85.838 F4 Cl1 F5 166.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability