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All results from a given calculation for HCP (Phosphaethyne)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at G3
 hartrees
Energy at 0K-379.834965
Energy at 298.15K-379.831456
Nuclear repulsion energy37.509343
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 HF/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3576 3369 13.55      
2 Σ 1474 1389 4.81      
3 Π 832 784 84.81      
3 Π 832 784 84.81      

Unscaled Zero Point Vibrational Energy (zpe) 3356.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3162.4 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 MP2=FULL/6-31G*
B
0.65269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.011
H2 0.000 0.000 -2.087
P3 0.000 0.000 0.544

Atom - Atom Distances (Å)
  C1 H2 P3
C11.07571.5545
H21.07572.6302
P31.55452.6302

picture of Phosphaethyne state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability