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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-833.107280
Energy at 298.15K-833.109698
HF Energy-832.208364
Nuclear repulsion energy292.099027
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 CCD/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' 1261 1182 148.47      
2 A' 764 716 126.38      
3 A' 566 530 5.59      
4 A' 501 469 34.83      
5 A' 341 320 9.06      
6 A' 220 206 1.96      
7 A" 810 759 542.24      
8 A" 524 491 0.03      
9 A" 441 413 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 2712.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2543.5 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 CCD/6-31G**
ABC
0.22363 0.13152 0.10093

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.300 0.045 0.000
O2 0.219 -1.387 0.000
F3 -1.199 0.715 0.000
F4 0.219 0.217 1.701
F5 0.219 0.217 -1.701

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.43391.64241.71141.7114
O21.43392.53552.33772.3377
F31.64242.53552.26972.2697
F41.71142.33772.26973.4015
F51.71142.33772.26973.4015

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 110.831 O2 Cl1 F4 95.612
O2 Cl1 F5 95.612 F3 Cl1 F4 85.158
F3 Cl1 F5 85.158 F4 Cl1 F5 167.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability