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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-380.640748
Energy at 298.15K-380.643842
HF Energy-380.313022
Nuclear repulsion energy47.775816
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)=FULL/aug-cc-pVDZ
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' 3232 3139        
2 A' 3132 3042        
3 A' 2358 2290        
4 A' 1445 1404        
5 A' 1027 998        
6 A' 960 932        
7 A' 744 723        
8 A" 890 864        
9 A" 826 803        

Unscaled Zero Point Vibrational Energy (zpe) 7307.2 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 7096.7 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)=FULL/aug-cc-pVDZ
ABC
4.53152 0.52985 0.47438

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.092 0.000
P2 0.057 -0.608 0.000
H3 -0.845 1.714 0.000
H4 1.015 1.628 0.000
H5 -1.371 -0.782 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.69961.09601.09742.3559
P21.69962.49052.43221.4386
H31.09602.49051.86212.5500
H41.09742.43221.86213.3910
H52.35591.43862.55003.3910

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.952 P2 C1 H3 124.554
P2 C1 H4 119.249 H3 C1 H4 116.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability