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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2=FULL/6-31G**

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**
 hartrees
Energy at 0K-380.562939
Energy at 298.15K-380.566084
HF Energy-380.292395
Nuclear repulsion energy48.528884
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**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3341 3122 1.53      
2 A' 3235 3023 2.56      
3 A' 2506 2342 117.54      
4 A' 1521 1421 0.53      
5 A' 1078 1007 39.21      
6 A' 1015 948 2.98      
7 A' 777 726 0.80      
8 A" 943 881 31.62      
9 A" 881 823 46.08      

Unscaled Zero Point Vibrational Energy (zpe) 7648.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7146.5 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**
ABC
4.69416 0.54607 0.48917

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.075 0.000
P2 0.056 -0.599 0.000
H3 -0.832 1.691 0.000
H4 1.000 1.604 0.000
H5 -1.344 -0.768 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67391.08041.08152.3149
P21.67392.45582.39601.4107
H31.08042.45581.83342.5120
H41.08152.39601.83343.3346
H52.31491.41072.51203.3346

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.894 P2 C1 H3 124.755
P2 C1 H4 119.251 H3 C1 H4 115.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability