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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-376.105337
Energy at 298.15K-376.108465
HF Energy-375.984287
Nuclear repulsion energy48.361656
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 MP2/STO-3G
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' 3568 3111 1.71      
2 A' 3418 2980 0.75      
3 A' 2832 2469 65.59      
4 A' 1667 1453 2.83      
5 A' 1227 1070 29.78      
6 A' 1070 933 1.05      
7 A' 879 766 1.18      
8 A" 1016 886 1.15      
9 A" 921 803 28.47      

Unscaled Zero Point Vibrational Energy (zpe) 8298.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7235.6 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 MP2/STO-3G
ABC
4.65079 0.54333 0.48650

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.072 0.000
P2 0.056 -0.603 0.000
H3 -0.839 1.711 0.000
H4 1.004 1.629 0.000
H5 -1.347 -0.733 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67491.09961.09962.2867
P21.67492.48072.42491.4095
H31.09962.48071.84492.4964
H41.09962.42491.84493.3332
H52.28671.40952.49643.3332

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 95.312 P2 C1 H3 125.514
P2 C1 H4 120.433 H3 C1 H4 114.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability