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All results from a given calculation for SeOCl2 (selenium oxychloride)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-3392.327787
Energy at 298.15K-3392.326789
HF Energy-3391.549134
Nuclear repulsion energy465.844548
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 QCISD/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1045 990 58.02      
2 A' 420 398 53.02      
3 A' 284 269 7.22      
4 A' 163 155 0.42      
5 A" 398 377 109.55      
6 A" 249 235 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 1279.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 1211.8 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 QCISD/6-31G(2df,p)
ABC
0.12607 0.08153 0.05655

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.153 0.578 0.000
O2 -1.302 1.225 0.000
Cl3 0.153 -0.867 1.629
Cl4 0.153 -0.867 -1.629

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.59272.17752.1775
O21.59273.02423.0242
Cl32.17753.02423.2578
Cl42.17753.02423.2578

picture of selenium oxychloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Se1 Cl3 105.623 O2 Se1 Cl4 105.623
Cl3 Se1 Cl4 96.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability