return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-378.658006
Energy at 298.15K-378.661174
HF Energy-378.445233
Nuclear repulsion energy48.391748
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 MP2=FULL/3-21G*
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' 3257 3088 2.01      
2 A' 3167 3003 3.71      
3 A' 2483 2354 89.92      
4 A' 1553 1472 0.50      
5 A' 1098 1041 35.80      
6 A' 1016 963 0.63      
7 A' 806 764 0.56      
8 A" 967 917 59.48      
9 A" 894 848 28.66      

Unscaled Zero Point Vibrational Energy (zpe) 7621.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7224.8 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 MP2=FULL/3-21G*
ABC
4.66188 0.54349 0.48674

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.077 0.000
P2 0.056 -0.600 0.000
H3 -0.836 1.698 0.000
H4 1.002 1.613 0.000
H5 -1.349 -0.776 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67651.08671.08782.3258
P21.67652.46452.40701.4165
H31.08672.46451.83992.5268
H41.08782.40701.83993.3528
H52.32581.41652.52683.3528

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.164 P2 C1 H3 124.850
P2 C1 H4 119.564 H3 C1 H4 115.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability