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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-832.583440
Energy at 298.15K-832.584656
HF Energy-831.953587
Nuclear repulsion energy261.892084
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' 736 706 61.04      
2 A' 516 495 61.02      
3 A' 401 384 0.14      
4 A' 325 312 34.13      
5 A' 210 202 4.32      
6 A' 137 132 1.72      
7 A" 696 668 127.66      
8 A" 332 319 2.45      
9 A" 295 283 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 1824.1 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1750.3 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
0.17720 0.10936 0.08089

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 0.361 0.036 0.000
O2 0.199 -1.595 0.000
F3 -1.256 0.916 0.000
F4 0.199 0.217 1.876
F5 0.199 0.217 -1.876

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.63891.84151.89161.8916
O21.63892.90232.60842.6084
F31.84152.90232.47462.4746
F41.89162.60842.47463.7517
F51.89162.60842.47463.7517

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 112.871 O2 Cl1 F4 94.991
O2 Cl1 F5 94.991 F3 Cl1 F4 83.030
F3 Cl1 F5 83.030 F4 Cl1 F5 165.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability