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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCD/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-380.687119
Energy at 298.15K-380.690247
HF Energy-380.338941
Nuclear repulsion energy48.568407
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/aug-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' 3254 3114 0.38      
2 A' 3161 3025 3.27      
3 A' 2388 2286 85.33      
4 A' 1474 1410 2.80      
5 A' 1048 1003 23.96      
6 A' 1020 976 3.36      
7 A' 750 718 1.33      
8 A" 915 875 34.93      
9 A" 860 823 30.61      

Unscaled Zero Point Vibrational Energy (zpe) 7434.4 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7114.8 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/aug-cc-pVTZ
ABC
4.65985 0.54885 0.49101

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-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 1.689 0.000
H4 1.000 1.604 0.000
H5 -1.354 -0.787 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66791.08151.08332.3337
P21.66792.45112.39351.4232
H31.08152.45111.83462.5302
H41.08332.39351.83463.3554
H52.33371.42322.53023.3554

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.733 P2 C1 H3 124.748
P2 C1 H4 119.384 H3 C1 H4 115.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability