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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-3394.262445
Energy at 298.15K-3394.261301
HF Energy-3393.615361
Nuclear repulsion energy456.147275
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/6-311G*
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' 937 897 56.16      
2 A' 384 367 54.14      
3 A' 266 255 9.29      
4 A' 156 149 0.78      
5 A" 362 347 113.90      
6 A" 235 225 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 1170.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1120.2 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/6-311G*
ABC
0.12053 0.07819 0.05403

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.155 0.595 0.000
O2 -1.315 1.253 0.000
Cl3 0.155 -0.890 1.665
Cl4 0.155 -0.890 -1.665

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.61002.23112.2311
O21.61003.08613.0861
Cl32.23113.08613.3299
Cl42.23113.08613.3299

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 105.781 O2 Se1 Cl4 105.781
Cl3 Se1 Cl4 96.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability