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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-380.610360
Energy at 298.15K-380.613474
HF Energy-380.309335
Nuclear repulsion energy48.037326
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=FULL/cc-pVDZ
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' 3265 3265 1.32      
2 A' 3167 3167 5.83      
3 A' 2392 2392 109.10      
4 A' 1463 1463 0.81      
5 A' 1041 1041 23.95      
6 A' 998 998 0.91      
7 A' 751 751 0.38      
8 A" 905 905 31.56      
9 A" 848 848 29.62      

Unscaled Zero Point Vibrational Energy (zpe) 7415.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7415.3 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 CCSD=FULL/cc-pVDZ
ABC
4.55939 0.53689 0.48033

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.083 0.000
P2 0.057 -0.603 0.000
H3 -0.840 1.714 0.000
H4 1.015 1.619 0.000
H5 -1.367 -0.783 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.68631.09641.09802.3470
P21.68632.48502.42031.4350
H31.09642.48501.85702.5523
H41.09802.42031.85703.3828
H52.34701.43502.55233.3828

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.191 P2 C1 H3 125.155
P2 C1 H4 119.235 H3 C1 H4 115.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability