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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP4/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/cc-pVTZ
 hartrees
Energy at 0K-380.700994
Energy at 298.15K-380.704096
HF Energy-380.337168
Nuclear repulsion energy48.278519
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/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' 3233 3134        
2 A' 3134 3038        
3 A' 2381 2308        
4 A' 1452 1407        
5 A' 1030 998        
6 A' 974 944        
7 A' 738 715        
8 A" 900 872        
9 A" 843 817        

Unscaled Zero Point Vibrational Energy (zpe) 7342.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7116.0 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/cc-pVTZ
ABC
4.63188 0.54088 0.48432

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.081 0.000
P2 0.057 -0.601 0.000
H3 -0.835 1.696 0.000
H4 1.004 1.610 0.000
H5 -1.356 -0.776 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.68221.08351.08522.3337
P21.68222.46432.40591.4238
H31.08352.46431.84122.5267
H41.08522.40591.84123.3567
H52.33371.42382.52673.3567

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.065 P2 C1 H3 124.588
P2 C1 H4 119.198 H3 C1 H4 116.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability