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

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-833.505834
Energy at 298.15K-833.508044
HF Energy-832.368900
Nuclear repulsion energy288.378929
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=FULL/TZVP
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' 1165 1104 135.31      
2 A' 698 662 126.75      
3 A' 503 477 3.85      
4 A' 468 443 39.46      
5 A' 313 296 10.43      
6 A' 221 210 4.63      
7 A" 711 674 621.83      
8 A" 493 467 8.90      
9 A" 407 386 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 2489.4 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 2358.7 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=FULL/TZVP
ABC
0.22030 0.12553 0.09887

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.297 0.053 0.000
O2 0.236 -1.386 0.000
F3 -1.243 0.651 0.000
F4 0.236 0.241 1.733
F5 0.236 0.241 -1.733

Atom - Atom Distances (Å)
  Cl1 O2 F3 F4 F5
Cl11.44101.65151.74431.7443
O21.44102.51762.37732.3773
F31.65152.51762.31542.3154
F41.74432.37732.31543.4664
F51.74432.37732.31543.4664

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 108.809 O2 Cl1 F4 96.078
O2 Cl1 F5 96.078 F3 Cl1 F4 85.928
F3 Cl1 F5 85.928 F4 Cl1 F5 167.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability