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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-833.828845
Energy at 298.15K-833.823142
HF Energy-832.214300
Nuclear repulsion energy300.574609
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 HF/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' 1223 1153 175.41      
2 A' 902 850 140.71      
3 A' 627 590 5.86      
4 A' 576 543 45.67      
5 A' 399 376 14.88      
6 A' 262 247 2.24      
7 A" 823 775 765.88      
8 A" 591 556 3.40      
9 A" 513 483 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2957.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2786.4 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 MP2=FULL/6-31G*
ABC
0.21759 0.12767 0.09849

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.297 0.041 0.000
O2 0.234 -1.391 0.000
F3 -1.237 0.701 0.000
F4 0.234 0.229 1.723
F5 0.234 0.229 -1.723

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.43381.67071.73481.7348
O21.43382.55812.36542.3654
F31.67072.55812.31492.3149
F41.73482.36542.31493.4470
F51.73482.36542.31493.4470

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 109.768 O2 Cl1 F4 95.716
O2 Cl1 F5 95.716 F3 Cl1 F4 85.603
F3 Cl1 F5 85.603 F4 Cl1 F5 167.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability