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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-833.138225
Energy at 298.15K-833.140496
HF Energy-832.224246
Nuclear repulsion energy289.906299
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 MP3/6-31+G**
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' 1249 1162 167.41      
2 A' 715 666 136.00      
3 A' 519 483 6.66      
4 A' 486 452 37.03      
5 A' 320 298 8.66      
6 A' 219 204 3.77      
7 A" 742 690 641.13      
8 A" 506 471 3.37      
9 A" 414 385 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 2583.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2404.3 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 MP3/6-31+G**
ABC
0.22200 0.12820 0.09923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.298 0.045 0.000
O2 0.227 -1.383 0.000
F3 -1.219 0.699 0.000
F4 0.227 0.223 1.722
F5 0.227 0.223 -1.722

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.42991.65181.73311.7331
O21.42992.53472.35542.3554
F31.65182.53472.29832.2983
F41.73312.35542.29833.4448
F51.73312.35542.29833.4448

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 110.465 O2 Cl1 F4 95.784
O2 Cl1 F5 95.784 F3 Cl1 F4 85.492
F3 Cl1 F5 85.492 F4 Cl1 F5 167.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability