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All results from a given calculation for SeF4 (Selenium tetrafluoride)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2800.561592
Energy at 298.15K 
HF Energy-2800.101720
Nuclear repulsion energy472.879832
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/aug-cc-pVTZ
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 740 710 54.02 17.97 0.01 0.01
2 A1 568 545 1.29 13.09 0.42 0.60
3 A1 359 344 26.84 1.28 0.24 0.38
4 A1 164 157 1.12 0.47 0.65 0.79
5 A2 365 350 0.00 1.22 0.75 0.86
6 B1 723 693 108.60 4.71 0.75 0.86
7 B1 241 232 13.18 0.01 0.75 0.86
8 B2 618 592 356.24 0.70 0.75 0.86
9 B2 400 384 14.04 0.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2088.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2003.6 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
0.17591 0.11167 0.09148

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.325
F2 0.000 1.775 0.148
F3 0.000 -1.775 0.148
F4 1.304 0.000 -0.762
F5 -1.304 0.000 -0.762

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78371.78371.69701.6970
F21.78373.54992.38272.3827
F31.78373.54992.38272.3827
F41.69702.38272.38272.6073
F51.69702.38272.38272.6073

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 168.622 F2 Se1 F4 86.361
F2 Se1 F5 86.361 F3 Se1 F4 86.361
F3 Se1 F5 86.361 F4 Se1 F5 100.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability