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 H2F2 (Hydrogen fluoride dimer)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1Ag
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-200.383004
Energy at 298.15K-200.384091
HF Energy-200.014165
Nuclear repulsion energy31.482155
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=FULL/6-31G*
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' 4028 3779 250.30      
2 A' 3998 3751 103.78      
3 A' 738 692 46.31      
4 A' 263 247 168.60      
5 A' 65 61 321.84      
6 A" 492 462 337.89      

Unscaled Zero Point Vibrational Energy (zpe) 4791.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4495.8 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=FULL/6-31G*
ABC
16.80307 0.25918 0.25525

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.508 0.521 0.000
F2 0.020 -1.272 0.000
H3 -0.863 -0.959 0.000
F4 0.020 1.320 0.000

Atom - Atom Distances (Å)
  H1 F2 H3 F4
H11.85812.01820.9365
F21.85810.93682.5917
H32.01820.93682.4445
F40.93652.59172.4445

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 85.767 H1 F4 H3 52.623
F2 H1 F4 133.314 F2 H3 F4 88.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability