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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-381.024644
Energy at 298.15K-381.027773
HF Energy-380.933482
Nuclear repulsion energy48.426706
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 B2PLYP=FULL/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' 3287 3287 1.63      
2 A' 3190 3190 4.45      
3 A' 2412 2412 126.53      
4 A' 1494 1494 0.33      
5 A' 1062 1062 37.30      
6 A' 1000 1000 0.34      
7 A' 763 763 0.49      
8 A" 932 932 40.62      
9 A" 872 872 33.45      

Unscaled Zero Point Vibrational Energy (zpe) 7505.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7505.6 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 B2PLYP=FULL/6-31G**
ABC
4.65924 0.54461 0.48762

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.076 0.000
P2 0.056 -0.599 0.000
H3 -0.829 1.700 0.000
H4 1.003 1.604 0.000
H5 -1.354 -0.783 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67471.08311.08422.3333
P21.67472.46352.39781.4223
H31.08312.46351.83442.5381
H41.08422.39781.83443.3547
H52.33331.42232.53813.3547

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.436 P2 C1 H3 125.198
P2 C1 H4 119.151 H3 C1 H4 115.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability