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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-380.704109
Energy at 298.15K-380.707251
HF Energy-380.315264
Nuclear repulsion energy48.490617
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/6-311G*
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' 3270 3097 1.18      
2 A' 3170 3002 3.15      
3 A' 2404 2276 108.03      
4 A' 1498 1419 2.51      
5 A' 1072 1015 40.09      
6 A' 1017 963 3.72      
7 A' 780 739 0.28      
8 A" 929 880 45.95      
9 A" 872 826 56.92      

Unscaled Zero Point Vibrational Energy (zpe) 7505.3 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7108.3 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/6-311G*
ABC
4.64482 0.54699 0.48936

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.074 0.000
P2 0.056 -0.598 0.000
H3 -0.835 1.693 0.000
H4 1.004 1.606 0.000
H5 -1.353 -0.775 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67121.08541.08652.3252
P21.67122.45782.39861.4211
H31.08542.45781.84062.5221
H41.08652.39861.84063.3506
H52.32521.42112.52213.3506

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.185 P2 C1 H3 124.785
P2 C1 H4 119.344 H3 C1 H4 115.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability