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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-380.940014
Energy at 298.15K-380.943140
HF Energy-380.882002
Nuclear repulsion energy47.426811
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' 3296 3296 2.41      
2 A' 3191 3191 4.19      
3 A' 2227 2227 183.78      
4 A' 1513 1513 0.70      
5 A' 1061 1061 44.94      
6 A' 942 942 0.41      
7 A' 782 782 2.62      
8 A" 951 951 88.18      
9 A" 860 860 17.45      

Unscaled Zero Point Vibrational Energy (zpe) 7411.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7411.3 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
4.52076 0.51963 0.46606

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 0.058 1.105 0.000
P2 0.058 -0.613 0.000
H3 -0.834 1.724 0.000
H4 1.006 1.633 0.000
H5 -1.387 -0.798 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.71811.08501.08532.3897
P21.71812.50082.43761.4568
H31.08502.50081.84232.5817
H41.08532.43761.84233.4113
H52.38971.45682.58173.4113

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.304 P2 C1 H3 124.746
P2 C1 H4 119.068 H3 C1 H4 116.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability