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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-380.631197
Energy at 298.15K-380.634322
Nuclear repulsion energy 
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/6-31G(2df,p)
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' 3286 3107 0.30      
2 A' 3189 3016 2.36      
3 A' 2411 2280 78.97      
4 A' 1478 1398 0.42      
5 A' 1053 996 27.02      
6 A' 1008 953 0.30      
7 A' 751 710 0.70      
8 A" 924 873 35.20      
9 A" 865 818 24.94      

Unscaled Zero Point Vibrational Energy (zpe) 7482.7 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 7074.9 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/6-31G(2df,p)
ABC
4.66266 0.54685 0.48945

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.072 0.000
P2 0.056 -0.596 0.000
H3 -0.831 1.696 0.000
H4 1.002 1.604 0.000
H5 -1.353 -0.787 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66861.08411.08532.3327
P21.66862.45762.39531.4218
H31.08412.45761.83542.5367
H41.08532.39531.83543.3561
H52.33271.42182.53673.3561

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.698 P2 C1 H3 125.097
P2 C1 H4 119.342 H3 C1 H4 115.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability