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

using model chemistry: CCSD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-833.190605
Energy at 298.15K-833.192800
HF Energy-832.223950
Nuclear repulsion energy286.674662
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 CCSD/cc-pVDZ
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' 1152 1091 117.13      
2 A' 691 655 107.20      
3 A' 515 488 3.99      
4 A' 460 436 36.06      
5 A' 311 295 9.71      
6 A' 213 202 2.64      
7 A" 758 718 524.63      
8 A" 489 463 0.31      
9 A" 394 374 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 2491.4 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2360.1 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 CCSD/cc-pVDZ
ABC
0.21510 0.12598 0.09736

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.299 0.048 0.000
O2 0.235 -1.402 0.000
F3 -1.245 0.702 0.000
F4 0.235 0.227 1.734
F5 0.235 0.227 -1.734

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.45221.67641.74471.7447
O21.45222.57212.37952.3795
F31.67642.57212.32862.3286
F41.74472.37952.32863.4687
F51.74472.37952.32863.4687

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 110.387 O2 Cl1 F4 95.765
O2 Cl1 F5 95.765 F3 Cl1 F4 85.767
F3 Cl1 F5 85.767 F4 Cl1 F5 167.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability