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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-380.760012
Energy at 298.15K-380.763127
HF Energy-380.337539
Nuclear repulsion energy48.450924
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3240 3120        
2 A' 3163 3045        
3 A' 2388 2299        
4 A' 1462 1407        
5 A' 1039 1001        
6 A' 982 945        
7 A' 744 716        
8 A" 915 881        
9 A" 855 823        

Unscaled Zero Point Vibrational Energy (zpe) 7392.9 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7118.6 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/cc-pVTZ
ABC
4.66206 0.54476 0.48777

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.078 0.000
P2 0.056 -0.599 0.000
H3 -0.831 1.690 0.000
H4 1.001 1.601 0.000
H5 -1.353 -0.773 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67661.07821.08022.3261
P21.67662.45502.39471.4198
H31.07822.45501.83432.5177
H41.08022.39471.83433.3435
H52.32611.41982.51773.3435

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.042 P2 C1 H3 124.606
P2 C1 H4 119.007 H3 C1 H4 116.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability