return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4=FULL/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 MP4=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-417.981252
Energy at 298.15K-417.985796
HF Energy-417.401113
Nuclear repulsion energy65.605048
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=FULL/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 2463 2463        
2 A1 1242 1242        
3 A1 1140 1140        
4 E 2450 2450        
4 E 2449 2449        
5 E 1151 1151        
5 E 1151 1151        
6 E 838 838        
6 E 838 838        

Unscaled Zero Point Vibrational Energy (zpe) 6861.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6861.3 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=FULL/aug-cc-pV(T+d)Z
ABC
3.56938 0.57427 0.57427

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pV(T+d)Z

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.383
O2 0.000 0.000 -1.102
H3 0.000 1.250 1.022
H4 -1.082 -0.625 1.022
H5 1.082 -0.625 1.022

Atom - Atom Distances (Å)
  P1 O2 H3 H4 H5
P11.48551.40331.40331.4033
O21.48552.46402.46402.4640
H31.40332.46402.16482.1648
H41.40332.46402.16482.1648
H51.40332.46402.16482.1648

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 117.045 O2 P1 H4 117.045
O2 P1 H5 117.045 H3 P1 H4 100.946
H3 P1 H5 100.946 H4 P1 H5 100.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability