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All results from a given calculation for Cl3PO (Phosphoryl chloride)

using model chemistry: LSDA/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-1783.660706
Energy at 298.15K-1783.661856
Nuclear repulsion energy428.953882
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 LSDA/3-21G
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 1181 1162 49.82      
2 A1 373 367 19.30      
3 A1 191 187 4.73      
4 E 456 449 161.12      
4 E 456 449 161.14      
5 E 255 251 5.31      
5 E 255 251 5.31      
6 E 136 133 0.59      
6 E 136 133 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 1719.5 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 1691.3 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 LSDA/3-21G
ABC
0.05614 0.05614 0.04231

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

Point Group is C3v

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