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All results from a given calculation for SeF2 (Selenium difluoride)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-2571.044777
Energy at 298.15K 
HF Energy-2571.019290
Nuclear repulsion energy195.474742
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 B2PLYP=FULL/STO-3G
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 0.01 6.46 0.16 0.27
2 A1 264 264 2.99 1.74 0.75 0.86
3 B2 699 699 5.41 4.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 846.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 846.1 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 B2PLYP=FULL/STO-3G
ABC
0.41449 0.26193 0.16050

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.435
F2 0.000 1.301 -0.822
F3 0.000 -1.301 -0.822

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.80921.8092
F21.80922.6029
F31.80922.6029

picture of Selenium difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 92.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability