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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-102.492207
Energy at 298.15K-102.494048
HF Energy-101.521124
Nuclear repulsion energy114.868806
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/CEP-121G*
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' 1348 1285 106.31      
2 A' 603 575 164.79      
3 A' 454 432 13.43      
4 A' 415 395 42.08      
5 A' 259 247 2.52      
6 A' 184 175 4.70      
7 A" 723 689 440.27      
8 A" 452 431 0.78      
9 A" 330 315 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 2383.6 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2271.1 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 MP2/CEP-121G*
ABC
0.20545 0.11896 0.09296

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.289 0.047 0.000
O2 0.267 -1.402 0.000
F3 -1.318 0.669 0.000
F4 0.267 0.244 1.781
F5 0.267 0.244 -1.781

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.44931.72341.79191.7919
O21.44932.60792.42552.4255
F31.72342.60792.42142.4214
F41.79192.42552.42143.5617
F51.79192.42552.42143.5617

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 110.268 O2 Cl1 F4 96.318
O2 Cl1 F5 96.318 F3 Cl1 F4 87.047
F3 Cl1 F5 87.047 F4 Cl1 F5 167.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability