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All results from a given calculation for ClOF (Chlorine hypofluorite)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pV(T+d)Z
 hartrees
Energy at 0K-635.181633
Energy at 298.15K-635.182347
HF Energy-635.181633
Nuclear repulsion energy101.469680
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 B3LYPultrafine/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' 871 871 49.50      
2 A' 701 701 27.18      
3 A' 376 376 1.00      

Unscaled Zero Point Vibrational Energy (zpe) 973.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 973.6 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 B3LYPultrafine/cc-pV(T+d)Z
ABC
1.70506 0.20596 0.18376

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.752 -0.690 0.000
O2 0.000 0.812 0.000
F3 1.421 0.581 0.000

Atom - Atom Distances (Å)
  Cl1 O2 F3
Cl11.68012.5173
O21.68011.4393
F32.51731.4393

picture of Chlorine hypofluorite state 1 conformation 1
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