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All results from a given calculation for H3PO (Phosphine oxide)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-415.311817
Energy at 298.15K-415.316231
HF Energy-415.080694
Nuclear repulsion energy61.720013
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 MP4/3-21G
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 2185 2119        
2 A1 1240 1202        
3 A1 1061 1029        
4 E 2125 2061        
4 E 2125 2061        
5 E 1069 1037        
5 E 1069 1036        
6 E 825 800        
6 E 825 800        

Unscaled Zero Point Vibrational Energy (zpe) 6261.9 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 6072.8 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 MP4/3-21G
ABC
3.42731 0.49924 0.49924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.415
O2 0.000 0.000 -1.187
H3 0.000 1.275 1.091
H4 -1.105 -0.638 1.091
H5 1.105 -0.638 1.091

Atom - Atom Distances (Å)
  P1 O2 H3 H4 H5
P11.60201.44351.44351.4435
O21.60202.61072.61072.6107
H31.44352.61072.20922.2092
H41.44352.61072.20922.2092
H51.44352.61072.20922.2092

picture of Phosphine oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 H3 117.921 O2 P1 H4 117.921
O2 P1 H5 117.921 H3 P1 H4 99.852
H3 P1 H5 99.852 H4 P1 H5 99.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability