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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-381.085435
Energy at 298.15K-381.088569
HF Energy-380.959673
Nuclear repulsion energy48.472264
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3248 3248 2.27      
2 A' 3156 3156 7.08      
3 A' 2358 2358 121.66      
4 A' 1491 1491 1.47      
5 A' 1065 1065 39.02      
6 A' 1003 1003 0.61      
7 A' 773 773 0.20      
8 A" 925 925 52.05      
9 A" 868 868 44.36      

Unscaled Zero Point Vibrational Energy (zpe) 7443.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7443.1 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/6-311G*
ABC
4.64857 0.54646 0.48898

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.074 0.000
P2 0.056 -0.598 0.000
H3 -0.830 1.698 0.000
H4 1.002 1.605 0.000
H5 -1.357 -0.783 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67131.08381.08492.3340
P21.67132.46052.39721.4258
H31.08382.46051.83412.5369
H41.08492.39721.83413.3575
H52.33401.42582.53693.3575

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.493 P2 C1 H3 125.165
P2 C1 H4 119.335 H3 C1 H4 115.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability