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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2=FULL/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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-380.628338
Energy at 298.15K-380.631461
HF Energy-380.302255
Nuclear repulsion energy48.637139
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=FULL/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' 3311 3112 0.01      
2 A' 3208 3015 0.42      
3 A' 2467 2319 68.00      
4 A' 1462 1374 0.90      
5 A' 1048 985 27.18      
6 A' 1011 950 2.44      
7 A' 743 698 0.39      
8 A" 928 872 23.26      
9 A" 873 821 40.13      

Unscaled Zero Point Vibrational Energy (zpe) 7524.8 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7072.6 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 MP2=FULL/6-31G(2df,p)
ABC
4.68335 0.54997 0.49217

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.069 0.000
P2 0.056 -0.596 0.000
H3 -0.828 1.693 0.000
H4 1.002 1.596 0.000
H5 -1.349 -0.767 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66421.08231.08342.3113
P21.66422.45312.38691.4154
H31.08232.45311.83332.5138
H41.08342.38691.83333.3332
H52.31131.41542.51383.3332

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.942 P2 C1 H3 125.211
P2 C1 H4 119.109 H3 C1 H4 115.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability