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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-380.631844
Energy at 298.15K-380.634966
HF Energy-380.302036
Nuclear repulsion energy48.474493
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 QCISD/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' 3283 3110 0.36      
2 A' 3186 3018 2.39      
3 A' 2409 2282 79.62      
4 A' 1476 1399 0.30      
5 A' 1052 996 26.85      
6 A' 1002 950 0.16      
7 A' 750 711 0.72      
8 A" 923 874 34.94      
9 A" 864 818 24.45      

Unscaled Zero Point Vibrational Energy (zpe) 7472.1 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7079.0 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 QCISD/6-31G(2df,p)
ABC
4.66015 0.54609 0.48881

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.073 0.000
P2 0.056 -0.597 0.000
H3 -0.831 1.697 0.000
H4 1.003 1.605 0.000
H5 -1.353 -0.787 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66971.08431.08562.3334
P21.66972.45892.39631.4220
H31.08432.45891.83572.5377
H41.08562.39631.83573.3569
H52.33341.42202.53773.3569

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.682 P2 C1 H3 125.109
P2 C1 H4 119.336 H3 C1 H4 115.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability