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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-13.786752
Energy at 298.15K-13.789862
HF Energy-13.542986
Nuclear repulsion energy15.676898
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/CEP-121G*
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' 3266 3112 2.71      
2 A' 3155 3006 4.64      
3 A' 2373 2261 99.50      
4 A' 1487 1417 1.32      
5 A' 1043 994 29.75      
6 A' 975 929 3.42      
7 A' 759 723 0.29      
8 A" 911 868 46.95      
9 A" 848 808 45.61      

Unscaled Zero Point Vibrational Energy (zpe) 7408.7 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7059.0 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 MP2/CEP-121G*
ABC
4.54856 0.53287 0.47699

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.090 0.000
P2 0.057 -0.606 0.000
H3 -0.838 1.708 0.000
H4 1.010 1.617 0.000
H5 -1.373 -0.777 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.69581.08831.08932.3519
P21.69582.48132.41881.4407
H31.08832.48131.85102.5420
H41.08932.41881.85103.3784
H52.35191.44072.54203.3784

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.819 P2 C1 H3 124.617
P2 C1 H4 118.953 H3 C1 H4 116.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability