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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP4/cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-380.703707
Energy at 298.15K-380.706812
HF Energy-380.340112
Nuclear repulsion energy48.373159
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-pV(T+d)Z
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' 3230 3230        
2 A' 3133 3133        
3 A' 2382 2382        
4 A' 1453 1453        
5 A' 1033 1033        
6 A' 976 976        
7 A' 738 738        
8 A" 903 903        
9 A" 847 847        

Unscaled Zero Point Vibrational Energy (zpe) 7346.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7346.8 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-pV(T+d)Z
ABC
4.64558 0.54332 0.48643

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.078 0.000
P2 0.056 -0.600 0.000
H3 -0.833 1.697 0.000
H4 1.005 1.606 0.000
H5 -1.354 -0.777 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67781.08371.08542.3302
P21.67782.46312.40081.4211
H31.08372.46311.84022.5284
H41.08542.40081.84023.3527
H52.33021.42112.52843.3527

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.170 P2 C1 H3 124.841
P2 C1 H4 119.094 H3 C1 H4 116.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability