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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-829.725534
Energy at 298.15K 
HF Energy-829.468675
Nuclear repulsion energy256.736563
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 B2PLYP=FULLultrafine/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' 967 967 5.67      
2 A' 432 432 50.97      
3 A' 367 367 0.77      
4 A' 274 274 17.36      
5 A' 179 179 4.34      
6 A' 58 58 1.72      
7 A" 648 648 150.09      
8 A" 310 310 1.69      
9 A" 168 168 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 1701.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1701.5 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 B2PLYP=FULLultrafine/3-21G
ABC
0.16133 0.10045 0.08041

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.250 0.129 0.000
O2 0.400 -1.480 0.000
F3 -1.627 0.487 0.000
F4 0.400 0.293 1.895
F5 0.400 0.293 -1.895

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.61611.91051.90831.9083
O21.61612.82462.59562.5956
F31.91052.82462.78182.7818
F41.90832.59562.78183.7905
F51.90832.59562.78183.7905

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 106.140 O2 Cl1 F4 94.498
O2 Cl1 F5 94.498 F3 Cl1 F4 93.515
F3 Cl1 F5 93.515 F4 Cl1 F5 166.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability