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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-3378.363540
Energy at 298.15K-3378.362531
HF Energy-3377.889507
Nuclear repulsion energy461.611042
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1087 1011 78.70      
2 A' 417 388 63.73      
3 A' 282 263 11.81      
4 A' 173 161 1.21      
5 A" 387 360 129.26      
6 A" 240 223 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 1292.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1202.9 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 CID/3-21G*
ABC
0.12117 0.08166 0.05570

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.155 0.588 0.000
O2 -1.314 1.265 0.000
Cl3 0.155 -0.886 1.626
Cl4 0.155 -0.886 -1.626

Atom - Atom Distances (Å)
  Se1 O2 Cl3 Cl4
Se11.61712.19492.1949
O21.61713.07073.0707
Cl32.19493.07073.2527
Cl42.19493.07073.2527

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 106.338 O2 Se1 Cl4 106.338
Cl3 Se1 Cl4 95.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability