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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-834.340595
Energy at 298.15K 
HF Energy-833.947624
Nuclear repulsion energy282.160181
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 B2PLYP=FULLultrafine/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' 1179 1179 94.36      
2 A' 609 609 117.24      
3 A' 449 449 7.21      
4 A' 411 411 33.74      
5 A' 264 264 8.31      
6 A' 185 185 4.41      
7 A" 695 695 445.46      
8 A" 445 445 1.29      
9 A" 343 343 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 2290.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2290.5 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 B2PLYP=FULLultrafine/6-311G*
ABC
0.20879 0.11992 0.09423

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.293 0.039 0.000
O2 0.258 -1.400 0.000
F3 -1.299 0.658 0.000
F4 0.258 0.256 1.772
F5 0.258 0.256 -1.772

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.43951.70831.78591.7859
O21.43952.58002.42542.4254
F31.70832.58002.39302.3930
F41.78592.42542.39303.5448
F51.78592.42542.39303.5448

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 109.802 O2 Cl1 F4 96.932
O2 Cl1 F5 96.932 F3 Cl1 F4 86.419
F3 Cl1 F5 86.419 F4 Cl1 F5 165.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability