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

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-3394.754805
Energy at 298.15K-3394.753739
HF Energy-3393.768149
Nuclear repulsion energy463.384229
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 MP2=FULL/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 A' 1095 1039 90.97      
2 A' 397 377 66.24      
3 A' 277 263 6.84      
4 A' 156 148 0.47      
5 A" 367 348 126.91      
6 A" 240 227 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1265.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1201.5 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 MP2=FULL/cc-pVTZ
ABC
0.12299 0.08151 0.05581

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.152 0.589 0.000
O2 -1.291 1.250 0.000
Cl3 0.152 -0.883 1.630
Cl4 0.152 -0.883 -1.630

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.58722.19602.1960
O21.58723.04763.0476
Cl32.19603.04763.2607
Cl42.19603.04763.2607

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 106.211 O2 Se1 Cl4 106.211
Cl3 Se1 Cl4 95.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability