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All results from a given calculation for PH3 (Phosphine)

using model chemistry: TPSSh/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at TPSSh/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-343.181294
Energy at 298.15K-343.184321
HF Energy-343.181294
Nuclear repulsion energy17.580189
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 TPSSh/aug-cc-pV(T+d)Z
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 2407 2407 31.79      
2 A1 1020 1020 20.88      
3 E 2412 2412 56.54      
3 E 2412 2412 56.54      
4 E 1147 1147 12.46      
4 E 1147 1147 12.46      

Unscaled Zero Point Vibrational Energy (zpe) 5272.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5272.9 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 TPSSh/aug-cc-pV(T+d)Z
ABC
4.47670 4.47670 3.93311

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.128
H2 0.000 1.191 -0.640
H3 1.031 -0.595 -0.640
H4 -1.031 -0.595 -0.640

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41661.41661.4166
H21.41662.06222.0622
H31.41662.06222.0622
H41.41662.06222.0622

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