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 BeF2 (Beryllium fluoride)

using model chemistry: CCSD/TZVP

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 CCSD/TZVP
 hartrees
Energy at 0K-214.200075
Energy at 298.15K-214.200068
HF Energy-213.753137
Nuclear repulsion energy43.010632
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 CCSD/TZVP
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 728 694 0.00      
2 Σu 1625 1551 418.40      
3 Πu 411 393 179.80      
3 Πu 411 393 179.80      

Unscaled Zero Point Vibrational Energy (zpe) 1587.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1515.3 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 CCSD/TZVP
B
0.23158

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

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 1.384
F3 0.000 0.000 -1.384

Atom - Atom Distances (Å)
  Be1 F2 F3
Be11.38411.3841
F21.38412.7683
F31.38412.7683

An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.