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

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
2 1 yes C*V 1Δ

State 1 (3Σ-)

Jump to S2C1
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-341.442743
Energy at 298.15K-341.443092
HF Energy-341.301199
Nuclear repulsion energy5.568216
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 CCSD(T)/cc-pVQZ
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 2366 2294        

Unscaled Zero Point Vibrational Energy (zpe) 1183.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 1147.1 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 CCSD(T)/cc-pVQZ
B
8.50110

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.336
P2 0.000 0.000 0.089

Atom - Atom Distances (Å)
  H1 P2
H11.4253
P21.4253

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

State 2 (1Δ)

Jump to S1C1
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-341.399492
Energy at 298.15K-341.399841
Nuclear repulsion energy5.576410
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 CCSD(T)/cc-pVQZ
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 2385 2312        

Unscaled Zero Point Vibrational Energy (zpe) 1192.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 1156.2 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 CCSD(T)/cc-pVQZ
B
8.52179

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.335
P2 0.000 0.000 0.089

Atom - Atom Distances (Å)
  H1 P2
H11.4236
P21.4236

picture of phosphorus monohydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability