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 SiF2 (Silicon difluoride)

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C2V 3B1

State 1 (1A1)

Jump to S2C1
Vibrational Frequencies calculated at ROMP2/6-31G
Rotational Constants (cm-1) from geometry optimized at ROMP2/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-487.979370
Energy at 298.15K-487.859515
HF Energy-487.696232
Nuclear repulsion energy92.686489
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 ROMP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 730 730        
2 A1 243 243        
3 B2 868 868        

Unscaled Zero Point Vibrational Energy (zpe) 920.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 920.2 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 ROMP2/6-31G
ABC
1.30719 0.20887 0.18010

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is C2v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability