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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-380.599688
Energy at 298.15K-380.602808
HF Energy-380.302051
Nuclear repulsion energy48.515586
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 MP2/6-31G(2df,p)
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' 3303 3120 0.02      
2 A' 3198 3020 0.44      
3 A' 2459 2323 68.39      
4 A' 1461 1380 0.81      
5 A' 1045 987 27.14      
6 A' 1004 948 2.20      
7 A' 745 704 0.50      
8 A" 923 872 23.17      
9 A" 868 820 40.00      

Unscaled Zero Point Vibrational Energy (zpe) 7503.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7086.8 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 MP2/6-31G(2df,p)
ABC
4.66287 0.54701 0.48957

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.072 0.000
P2 0.056 -0.597 0.000
H3 -0.831 1.695 0.000
H4 1.005 1.599 0.000
H5 -1.350 -0.775 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66861.08421.08522.3217
P21.66862.45762.39191.4176
H31.08422.45761.83822.5247
H41.08522.39191.83823.3442
H52.32171.41762.52473.3442

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.244 P2 C1 H3 125.094
P2 C1 H4 119.060 H3 C1 H4 115.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability