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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-380.616248
Energy at 298.15K-380.619393
HF Energy-380.322368
Nuclear repulsion energy48.516290
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/6-311G**
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' 3256 3110 2.23      
2 A' 3164 3022 4.66      
3 A' 2426 2317 113.90      
4 A' 1495 1428 1.58      
5 A' 1074 1025 39.09      
6 A' 1027 981 3.26      
7 A' 776 742 0.59      
8 A" 923 882 40.83      
9 A" 868 829 44.61      

Unscaled Zero Point Vibrational Energy (zpe) 7504.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7167.2 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/6-311G**
ABC
4.65138 0.54764 0.48995

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.072 0.000
P2 0.056 -0.597 0.000
H3 -0.835 1.693 0.000
H4 1.003 1.609 0.000
H5 -1.352 -0.774 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66961.08641.08792.3218
P21.66962.45802.40071.4196
H31.08642.45801.83962.5204
H41.08792.40071.83963.3498
H52.32181.41962.52043.3498

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.125 P2 C1 H3 124.863
P2 C1 H4 119.563 H3 C1 H4 115.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability