return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-833.668892
Energy at 298.15K-833.671398
HF Energy-832.435235
Nuclear repulsion energy297.115630
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/cc-pVTZ
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' 1299 1227 158.84      
2 A' 766 724 141.68      
3 A' 539 509 3.61      
4 A' 527 498 35.66      
5 A' 354 334 9.18      
6 A' 245 231 2.94      
7 A" 752 710 641.86      
8 A" 547 517 10.90      
9 A" 457 432 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 2742.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2591.1 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 MP3/cc-pVTZ
ABC
0.23467 0.13376 0.10461

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.290 0.052 0.000
O2 0.222 -1.352 0.000
F3 -1.188 0.657 0.000
F4 0.222 0.223 1.683
F5 0.222 0.223 -1.683

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.40581.59691.69341.6934
O21.40582.45452.30572.3057
F31.59692.45452.23842.2384
F41.69342.30572.23843.3667
F51.69342.30572.23843.3667

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 109.486 O2 Cl1 F4 95.690
O2 Cl1 F5 95.690 F3 Cl1 F4 85.678
F3 Cl1 F5 85.678 F4 Cl1 F5 167.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability