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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-376.642005
Energy at 298.15K-376.645138
HF Energy-376.599036
Nuclear repulsion energy48.630001
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/STO-3G
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' 3555 3555 1.27      
2 A' 3406 3406 4.64      
3 A' 2779 2779 67.12      
4 A' 1664 1664 0.64      
5 A' 1224 1224 25.40      
6 A' 1106 1106 0.05      
7 A' 882 882 0.57      
8 A" 1007 1007 0.06      
9 A" 924 924 34.74      

Unscaled Zero Point Vibrational Energy (zpe) 8272.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8272.9 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 B2PLYP=FULL/STO-3G
ABC
4.66793 0.55091 0.49276

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.064 0.000
P2 0.056 -0.598 0.000
H3 -0.831 1.705 0.000
H4 0.999 1.620 0.000
H5 -1.351 -0.731 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66201.09511.09532.2808
P21.66202.46872.41101.4135
H31.09512.46871.83252.4916
H41.09532.41101.83253.3250
H52.28081.41352.49163.3250

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 95.399 P2 C1 H3 125.874
P2 C1 H4 120.561 H3 C1 H4 113.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability