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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-380.520896
Energy at 298.15K-380.524033
HF Energy-380.286252
Nuclear repulsion energy48.364728
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 MP2/6-31G*
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' 3307 3119 1.18      
2 A' 3208 3025 2.07      
3 A' 2470 2329 122.43      
4 A' 1520 1433 0.81      
5 A' 1074 1013 38.76      
6 A' 1010 953 2.51      
7 A' 779 734 0.58      
8 A" 937 884 40.51      
9 A" 876 826 43.94      

Unscaled Zero Point Vibrational Energy (zpe) 7590.1 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7157.5 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 MP2/6-31G*
ABC
4.64081 0.54334 0.48639

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.075 0.000
P2 0.056 -0.599 0.000
H3 -0.832 1.701 0.000
H4 1.006 1.605 0.000
H5 -1.355 -0.773 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67451.08711.08722.3260
P21.67452.46622.39991.4224
H31.08712.46621.84072.5294
H41.08722.39991.84073.3513
H52.32601.42242.52943.3513

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.033 P2 C1 H3 125.165
P2 C1 H4 119.155 H3 C1 H4 115.680
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability