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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-378.501366
Energy at 298.15K-378.504502
HF Energy-378.339710
Nuclear repulsion energy47.361892
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 MP2/3-21G
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' 3296 3146 1.43      
2 A' 3195 3050 2.78      
3 A' 2213 2113 126.50      
4 A' 1541 1471 0.65      
5 A' 1071 1022 43.16      
6 A' 938 896 4.67      
7 A' 784 749 3.81      
8 A" 952 909 80.36      
9 A" 874 834 31.46      

Unscaled Zero Point Vibrational Energy (zpe) 7432.5 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 7094.3 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 MP2/3-21G
ABC
4.52732 0.51719 0.46417

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.058 1.109 0.000
P2 0.058 -0.615 0.000
H3 -0.839 1.719 0.000
H4 1.006 1.635 0.000
H5 -1.381 -0.792 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.72391.08451.08462.3850
P21.72392.49982.44151.4501
H31.08452.49981.84762.5690
H41.08462.44151.84763.4051
H52.38501.45012.56903.4051

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.050 P2 C1 H3 124.185
P2 C1 H4 119.001 H3 C1 H4 116.814
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability