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All results from a given calculation for SiF2 (Silicon difluoride)

using model chemistry: ROMP2/3-21G*

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 ROMP2/3-21G*
Rotational Constants (cm-1) from geometry optimized at ROMP2/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B1)

Jump to S1C1
Energy calculated at ROMP2/3-21G*
 hartrees
Energy at 0K-485.600626
Energy at 298.15K-485.480925
HF Energy-485.317468
Nuclear repulsion energy98.859138
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 ROMP2/3-21G*
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 904 904        
2 A1 287 287        
3 B2 1054 1054        

Unscaled Zero Point Vibrational Energy (zpe) 1122.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1122.6 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 ROMP2/3-21G*
ABC
1.39191 0.24258 0.20658

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G*

Point Group is C2v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability