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All results from a given calculation for FClO (chlorosyl fluoride)

using model chemistry: TPSSh/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/cc-pV(T+d)Z
 hartrees
Energy at 0K-635.191102
Energy at 298.15K-635.191740
HF Energy-635.191102
Nuclear repulsion energy110.284687
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 TPSSh/cc-pV(T+d)Z
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' 1060 1060 64.66      
2 A' 619 619 109.55      
3 A' 310 310 7.79      

Unscaled Zero Point Vibrational Energy (zpe) 994.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 994.1 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 TPSSh/cc-pV(T+d)Z
ABC
1.23171 0.27261 0.22321

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.212 -0.733 0.000
Cl2 0.000 0.458 0.000
O3 1.363 -0.149 0.000

Atom - Atom Distances (Å)
  F1 Cl2 O3
F11.69932.6407
Cl21.69931.4928
O32.64071.4928

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