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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-833.669605
Energy at 298.15K-833.672103
HF Energy-832.434958
Nuclear repulsion energy296.805325
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/cc-pVTZ
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' 1301 1214 151.51      
2 A' 771 720 146.58      
3 A' 539 503 2.77      
4 A' 526 491 37.16      
5 A' 351 328 9.35      
6 A' 245 229 3.21      
7 A" 745 696 650.34      
8 A" 543 507 12.60      
9 A" 455 425 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 2738.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2556.8 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 CCD/cc-pVTZ
ABC
0.23424 0.13321 0.10447

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.288 0.053 0.000
O2 0.224 -1.353 0.000
F3 -1.192 0.649 0.000
F4 0.224 0.227 1.686
F5 0.224 0.227 -1.686

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.40721.59631.69601.6960
O21.40722.45262.31082.3108
F31.59632.45262.24202.2420
F41.69602.31082.24203.3715
F51.69602.31082.24203.3715

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 109.332 O2 Cl1 F4 95.810
O2 Cl1 F5 95.810 F3 Cl1 F4 85.785
F3 Cl1 F5 85.785 F4 Cl1 F5 167.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability