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

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-833.153603
Energy at 298.15K-833.155781
HF Energy-832.201285
Nuclear repulsion energy287.863381
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)/6-31G*
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' 1154 1111        
2 A' 700 673        
3 A' 532 512        
4 A' 456 439        
5 A' 316 304        
6 A' 199 191        
7 A" 779 750        
8 A" 485 466        
9 A" 406 390        

Unscaled Zero Point Vibrational Energy (zpe) 2513.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 2417.8 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)/6-31G*
ABC
0.21570 0.12834 0.09808

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.303 0.044 0.000
O2 0.225 -1.410 0.000
F3 -1.222 0.731 0.000
F4 0.225 0.220 1.721
F5 0.225 0.220 -1.721

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.45611.67251.73171.7317
O21.45612.58402.37032.3703
F31.67252.58402.30582.3058
F41.73172.37032.30583.4419
F51.73172.37032.30583.4419

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 111.178 O2 Cl1 F4 95.686
O2 Cl1 F5 95.686 F3 Cl1 F4 85.254
F3 Cl1 F5 85.254 F4 Cl1 F5 167.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability