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

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-828.477950
Energy at 298.15K-828.479321
HF Energy-827.877835
Nuclear repulsion energy268.401597
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/3-21G
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' 770 749 47.65      
2 A' 533 518 32.61      
3 A' 410 399 0.27      
4 A' 346 337 33.09      
5 A' 229 222 6.26      
6 A' 154 150 1.39      
7 A" 708 688 135.99      
8 A" 347 338 3.56      
9 A" 306 297 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 1901.2 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 1848.6 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/3-21G
ABC
0.18540 0.11547 0.08540

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.189 -0.311 0.000
O2 -1.342 -0.848 0.000
F3 0.279 1.476 0.000
F4 0.279 -0.067 1.823
F5 0.279 -0.067 -1.823

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.62241.78971.84111.8411
O21.62242.83332.56092.5609
F31.78972.83332.38852.3885
F41.84112.56092.38853.6454
F51.84112.56092.38853.6454

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 112.178 O2 Cl1 F4 95.150
O2 Cl1 F5 95.150 F3 Cl1 F4 82.257
F3 Cl1 F5 82.257 F4 Cl1 F5 163.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability