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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-833.385180
Energy at 298.15K-833.387465
HF Energy-832.371354
Nuclear repulsion energy290.219989
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 MP3/TZVP
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' 1234 1154 175.37      
2 A' 697 652 136.04      
3 A' 508 475 4.32      
4 A' 483 452 40.70      
5 A' 322 301 9.39      
6 A' 226 212 4.17      
7 A" 733 686 615.53      
8 A" 511 478 8.01      
9 A" 420 393 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 2567.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2400.8 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 MP3/TZVP
ABC
0.22368 0.12745 0.09981

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.299 0.050 0.000
O2 0.229 -1.376 0.000
F3 -1.226 0.667 0.000
F4 0.229 0.230 1.724
F5 0.229 0.230 -1.724

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.42831.64531.73451.7345
O21.42832.50842.35642.3564
F31.64532.50842.29782.2978
F41.73452.35642.29783.4475
F51.73452.35642.29783.4475

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 109.189 O2 Cl1 F4 95.835
O2 Cl1 F5 95.835 F3 Cl1 F4 85.621
F3 Cl1 F5 85.621 F4 Cl1 F5 167.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability