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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-380.727377
Energy at 298.15K-380.730480
HF Energy-380.345063
Nuclear repulsion energy48.447766
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 CCSD(T)/cc-pVQZ
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 3135        
2 A' 3136 3041        
3 A' 2374 2302        
4 A' 1453 1409        
5 A' 1034 1003        
6 A' 984 954        
7 A' 741 719        
8 A" 897 870        
9 A" 843 817        

Unscaled Zero Point Vibrational Energy (zpe) 7347.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 7124.9 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 CCSD(T)/cc-pVQZ
ABC
4.64660 0.54553 0.48821

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.076 0.000
P2 0.056 -0.598 0.000
H3 -0.833 1.693 0.000
H4 1.004 1.603 0.000
H5 -1.354 -0.781 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67421.08251.08422.3320
P21.67422.45802.39611.4224
H31.08252.45801.83912.5287
H41.08422.39611.83913.3530
H52.33201.42242.52873.3530

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.382 P2 C1 H3 124.776
P2 C1 H4 119.060 H3 C1 H4 116.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability