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 SeF4 (Selenium tetrafluoride)

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-2797.928795
Energy at 298.15K 
HF Energy-2797.634713
Nuclear repulsion energy471.315839
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/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 761 761 49.20 12.93 0.00 0.00
2 A1 609 609 0.20 10.93 0.44 0.61
3 A1 357 357 27.28 0.95 0.45 0.62
4 A1 159 159 0.78 0.40 0.72 0.83
5 A2 356 356 0.00 1.50 0.75 0.86
6 B1 763 763 88.58 4.60 0.75 0.86
7 B1 236 236 11.77 0.02 0.75 0.86
8 B2 664 664 285.55 0.81 0.75 0.86
9 B2 393 393 12.17 1.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2148.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2148.9 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/6-31G**
ABC
0.17327 0.11172 0.09087

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.325
F2 0.000 1.774 0.148
F3 0.000 -1.774 0.148
F4 1.317 0.000 -0.763
F5 -1.317 0.000 -0.763

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78271.78271.70851.7085
F21.78273.54772.38992.3899
F31.78273.54772.38992.3899
F41.70852.38992.38992.6350
F51.70852.38992.38992.6350

picture of Selenium tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 168.599 F2 Se1 F4 86.374
F2 Se1 F5 86.374 F3 Se1 F4 86.374
F3 Se1 F5 86.374 F4 Se1 F5 100.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability