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

using model chemistry: MP2=FULL/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 MP2=FULL/TZVP
 hartrees
Energy at 0K-833.523902
Energy at 298.15K-833.525774
HF Energy-832.357431
Nuclear repulsion energy282.590129
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=FULL/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' 1369 1304 116.94      
2 A' 597 569 173.78      
3 A' 433 413 12.15      
4 A' 422 402 48.05      
5 A' 257 245 3.72      
6 A' 196 187 6.90      
7 A" 698 665 454.95      
8 A" 458 437 4.72      
9 A" 346 329 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 2388.2 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2275.2 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=FULL/TZVP
ABC
0.21092 0.11884 0.09464

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.288 0.046 0.000
O2 0.266 -1.383 0.000
F3 -1.312 0.617 0.000
F4 0.266 0.263 1.777
F5 0.266 0.263 -1.777

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.42971.69861.79051.7905
O21.42972.54732.42232.4223
F31.69862.54732.40272.4027
F41.79052.42232.40273.5545
F51.79052.42232.40273.5545

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 108.726 O2 Cl1 F4 96.928
O2 Cl1 F5 96.928 F3 Cl1 F4 87.001
F3 Cl1 F5 87.001 F4 Cl1 F5 166.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability