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All results from a given calculation for BeF2 (Beryllium fluoride)

using model chemistry: HSEh1PBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-214.387709
Energy at 298.15K-214.387479
HF Energy-214.387709
Nuclear repulsion energy43.151234
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 HSEh1PBE/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 Σg 741 707 0.00      
2 Σu 1624 1550 302.81      
3 Πu 307 293 140.56      
3 Πu 307 293 140.56      

Unscaled Zero Point Vibrational Energy (zpe) 1489.8 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 1421.7 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 HSEh1PBE/6-31G**
B
0.23309

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
F2 0.000 0.000 1.380
F3 0.000 0.000 -1.380

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.37961.3796
F21.37962.7592
F31.37962.7592

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