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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-833.121030
Energy at 298.15K-833.123462
HF Energy-832.209060
Nuclear repulsion energy292.684928
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=FULL/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' 1259 1259 153.68      
2 A' 761 761 123.55      
3 A' 565 565 5.35      
4 A' 503 503 34.27      
5 A' 344 344 8.84      
6 A' 222 222 1.80      
7 A" 813 813 535.91      
8 A" 529 529 0.03      
9 A" 443 443 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 2718.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2718.7 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=FULL/6-31G**
ABC
0.22468 0.13213 0.10131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.301 0.045 0.000
O2 0.217 -1.384 0.000
F3 -1.195 0.717 0.000
F4 0.217 0.214 1.697
F5 0.217 0.214 -1.697

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.43161.63991.70781.7078
O21.43162.53122.33112.3311
F31.63992.53122.26452.2645
F41.70782.33112.26453.3948
F51.70782.33112.26453.3948

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 110.814 O2 Cl1 F4 95.492
O2 Cl1 F5 95.492 F3 Cl1 F4 85.104
F3 Cl1 F5 85.104 F4 Cl1 F5 167.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability