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All results from a given calculation for H2F2 (Hydrogen fluoride dimer)

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1Ag
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-200.523756
Energy at 298.15K-200.524864
Counterpoise corrected energy-200.523756
CP Energy at 298.15K-200.524864
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy30.168456
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 MP2=FULL/aug-cc-pVDZ
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' 4038 3913 135.01      
2 A' 3940 3819 470.59      
3 A' 578 560 154.98      
4 A' 217 211 146.39      
5 A' 159 154 10.71      
6 A" 472 458 172.93      

Unscaled Zero Point Vibrational Energy (zpe) 4702.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4557.4 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 MP2=FULL/aug-cc-pVDZ
ABC
23.37806 0.22512 0.22297

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.136 0.511 0.000
F2 0.038 -1.311 0.000
H3 -0.828 -1.642 0.000
F4 0.038 1.437 0.000

Atom - Atom Distances (Å)
  H1 F2 H3 F4
H11.82552.35920.9308
F21.82550.92762.7485
H32.35920.92763.1985
F40.93082.74853.1985

picture of Hydrogen fluoride dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 F2 H3 113.921 H1 F4 H3 21.742
F2 H1 F4 170.917 F2 H3 F4 53.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability