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

using model chemistry: SVWN/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at SVWN/TZVP
 hartrees
Energy at 0K-1792.614395
Energy at 298.15K-1792.616167
HF Energy-1792.614395
Nuclear repulsion energy460.101834
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 SVWN/TZVP
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 1289 1274 146.63      
2 A1 461 456 18.47      
3 A1 251 248 1.72      
4 E 570 563 241.92      
4 E 570 563 241.89      
5 E 309 305 9.66      
5 E 309 305 9.66      
6 E 177 175 0.03      
6 E 177 175 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 2055.8 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 2032.2 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 SVWN/TZVP
ABC
0.06500 0.06500 0.04768

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.428
O2 0.000 0.000 1.904
Cl3 0.000 1.836 -0.425
Cl4 1.590 -0.918 -0.425
Cl5 -1.590 -0.918 -0.425

Atom - Atom Distances (Å)
  P1 O2 Cl3 Cl4 Cl5
P11.47652.02412.02412.0241
O21.47652.96542.96542.9654
Cl32.02412.96543.17993.1799
Cl42.02412.96543.17993.1799
Cl52.02412.96543.17993.1799

picture of Phosphoryl chloride state 1 conformation 1
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