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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-380.681458
Energy at 298.15K-380.684591
HF Energy-380.337863
Nuclear repulsion energy48.590731
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 CCD/cc-pVTZ
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' 3262 3045 0.65      
2 A' 3166 2957 3.38      
3 A' 2393 2234 89.90      
4 A' 1480 1382 2.43      
5 A' 1049 980 24.04      
6 A' 1023 955 2.44      
7 A' 753 703 0.99      
8 A" 924 862 40.64      
9 A" 865 808 26.13      

Unscaled Zero Point Vibrational Energy (zpe) 7457.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6962.9 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 CCD/cc-pVTZ
ABC
4.66135 0.54940 0.49147

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.072 0.000
P2 0.056 -0.596 0.000
H3 -0.832 1.688 0.000
H4 1.000 1.602 0.000
H5 -1.354 -0.784 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66731.08091.08272.3305
P21.66732.44992.39191.4226
H31.08092.44991.83402.5259
H41.08272.39191.83403.3517
H52.33051.42262.52593.3517

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.601 P2 C1 H3 124.738
P2 C1 H4 119.340 H3 C1 H4 115.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability