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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP3/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-380.684723
Energy at 298.15K-380.687858
HF Energy-380.340793
Nuclear repulsion energy48.690285
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 MP3/cc-pV(T+d)Z
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' 3282 3282 0.47      
2 A' 3187 3187 3.23      
3 A' 2410 2410 87.11      
4 A' 1479 1479 2.44      
5 A' 1052 1052 25.09      
6 A' 1023 1023 2.09      
7 A' 751 751 0.92      
8 A" 927 927 39.09      
9 A" 870 870 28.94      

Unscaled Zero Point Vibrational Energy (zpe) 7489.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7489.6 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 MP3/cc-pV(T+d)Z
ABC
4.68155 0.55161 0.49346

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.069 0.000
P2 0.056 -0.595 0.000
H3 -0.830 1.685 0.000
H4 0.999 1.598 0.000
H5 -1.350 -0.780 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66401.07941.08122.3233
P21.66402.44612.38721.4181
H31.07942.44611.83162.5194
H41.08122.38721.83163.3429
H52.32331.41812.51943.3429

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.519 P2 C1 H3 124.780
P2 C1 H4 119.291 H3 C1 H4 115.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability