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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CISD/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 CISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-380.654108
Energy at 298.15K-380.657267
HF Energy-380.341066
Nuclear repulsion energy48.880882
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 CISD/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' 3307 3307 0.48      
2 A' 3214 3214 3.59      
3 A' 2438 2438 95.51      
4 A' 1505 1505 2.40      
5 A' 1070 1070 26.19      
6 A' 1046 1046 1.14      
7 A' 763 763 1.01      
8 A" 955 955 45.75      
9 A" 892 892 23.53      

Unscaled Zero Point Vibrational Energy (zpe) 7594.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7594.6 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 CISD/cc-pV(T+d)Z
ABC
4.71583 0.55626 0.49757

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.065 0.000
P2 0.056 -0.591 0.000
H3 -0.828 1.680 0.000
H4 0.996 1.594 0.000
H5 -1.345 -0.789 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.65601.07701.07892.3230
P21.65602.43752.37881.4143
H31.07702.43751.82612.5224
H41.07892.37881.82613.3399
H52.32301.41432.52243.3399

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 98.019 P2 C1 H3 124.862
P2 C1 H4 119.367 H3 C1 H4 115.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability