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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-380.689898
Energy at 298.15K-380.693122
HF Energy-380.341494
Nuclear repulsion energy48.588472
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 CCSD/aug-cc-pV(T+d)Z
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' 3253 3253 0.36      
2 A' 3159 3159 3.64      
3 A' 2383 2383 85.74      
4 A' 1476 1476 2.09      
5 A' 1046 1046 24.37      
6 A' 1009 1009 0.98      
7 A' 751 751 1.30      
8 A" 921 921 41.17      
9 A" 861 861 24.23      

Unscaled Zero Point Vibrational Energy (zpe) 7429.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7429.2 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 CCSD/aug-cc-pV(T+d)Z
ABC
4.66973 0.54910 0.49133

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.072 0.000
P2 0.056 -0.596 0.000
H3 -0.832 1.688 0.000
H4 1.000 1.603 0.000
H5 -1.351 -0.788 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66751.08141.08322.3327
P21.66752.45082.39281.4207
H31.08142.45081.83442.5306
H41.08322.39281.83443.3539
H52.33271.42072.53063.3539

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.798 P2 C1 H3 124.761
P2 C1 H4 119.367 H3 C1 H4 115.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability