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All results from a given calculation for PH (phosphorus monohydride)

using model chemistry: B2PLYP=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-341.747348
Energy at 298.15K-341.747697
HF Energy-341.717338
Nuclear repulsion energy5.516404
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 B2PLYP=FULL/cc-pVDZ
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 2372 2274 99.59      

Unscaled Zero Point Vibrational Energy (zpe) 1186.0 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1136.8 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 B2PLYP=FULL/cc-pVDZ
B
8.34151

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.349
P2 0.000 0.000 0.090

Atom - Atom Distances (Å)
  H1 P2
H11.4389
P21.4389

picture of phosphorus monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability