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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-380.632300
Energy at 298.15K-380.635405
HF Energy-380.322132
Nuclear repulsion energy48.084051
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/TZVP
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' 3253 3132        
2 A' 3153 3036        
3 A' 2396 2308        
4 A' 1476 1421        
5 A' 1044 1005        
6 A' 961 925        
7 A' 753 725        
8 A" 899 866        
9 A" 837 806        

Unscaled Zero Point Vibrational Energy (zpe) 7386.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7112.1 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/TZVP
ABC
4.62494 0.53531 0.47978

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.087 0.000
P2 0.057 -0.605 0.000
H3 -0.834 1.706 0.000
H4 1.005 1.616 0.000
H5 -1.359 -0.774 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.69151.08441.08572.3376
P21.69152.47612.41441.4252
H31.08442.47611.84082.5345
H41.08572.41441.84083.3608
H52.33761.42522.53453.3608

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.816 P2 C1 H3 124.803
P2 C1 H4 119.159 H3 C1 H4 116.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability