III.D.1.a. 
All results from a given calculation for PF (phosphorus monofluoride)
using model chemistry: LSDA/321G*
States and conformations
State  Conformation  minimum conformation  conformer description  state description 

2  1  yes  C*V  ^{1}Δ 
State 1 (^{3}Σ)
Jump to S2C1
Energy calculated at LSDA/321G*
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
hartrees  

Energy at 0K  437.551169 
Energy at 298.15K  437.547811 
Nuclear repulsion energy  44.552208 
Vibrational Frequencies calculated at LSDA/321G*
Rotational Constants (cm^{1})
from geometry optimized at LSDA/321G*
See section I.F.4 to change rotational constant units
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/321G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
State 2 (^{1}Δ)
Jump to S1C1
Energy calculated at LSDA/321G*
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
hartrees  

Energy at 0K  437.506252 
Energy at 298.15K  
Nuclear repulsion energy  44.530686 
Vibrational Frequencies calculated at LSDA/321G*
Unscaled Zero Point Vibrational Energy (zpe) 448.8 cm^{1}
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 440.7 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.
Mode Number  Symmetry  Frequency (cm^{1})  Scaled Frequency (cm^{1})  IR Intensities (km mol^{1}) 

1  Σ  898  882  36.46 
Unscaled Zero Point Vibrational Energy (zpe) 448.8 cm^{1}
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 440.7 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/321G*
See section I.F.4 to change rotational constant units
B 

0.55624 
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/321G*
More geometry information
Point Group is C_{∞v}
Cartesians (Å)Atom  x (Å)  y (Å)  z (Å) 

P1  0.000  0.000  0.602 
F2  0.000  0.000  1.003 
Atom  Atom Distances (Å)
P1  F2  

P1  1.6043  
F2  1.6043 
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/321G* Charges (e)
Number  Element  Mulliken  CHELPG  AIM  ESP 

1  P  0.201  
2  F  0.201 
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
x  y  z  Total  

0.000  0.000  0.396  0.396  
CHELPG  
AIM 
Electric Quadrupole moment
Quadrupole components in D Å



Polarizabilities
Components of the polarizability tensor.
Units are
Å^{3} (Angstrom cubed)
Change units.
x  y  z  

x  1.616  0.000  0.000 
y  0.000  1.843  0.000 
z  0.000  0.000  2.638 
<r^{2}> (averge value of r^{2}) Å^{2}
<r^{2}>  25.479 

(<r^{2}>)^{1/2}  5.048 