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All results from a given calculation for CH3PH2 (Methyl phosphine)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-381.805168
Energy at 298.15K-381.810786
HF Energy-381.512650
Nuclear repulsion energy59.772484
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 MP4/6-311G*
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 3133 3005        
2 A 3041 2916        
3 A 2347 2251        
4 A 1499 1438        
5 A 1383 1326        
6 A 1135 1089        
7 A 1022 981        
8 A 754 724        
9 A 697 668        
10 A 3124 2996        
11 A 2353 2257        
12 A 1504 1442        
13 A 1057 1014        
14 A 705 676        
15 A 230 221        

Unscaled Zero Point Vibrational Energy (zpe) 11992.1 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 11500.4 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 MP4/6-311G*
ABC
2.38648 0.39027 0.38603

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.189 0.000
P2 0.070 -0.676 0.000
H3 -0.931 1.628 0.000
H4 0.610 1.550 0.883
H5 0.610 1.550 -0.883
H6 -0.883 -0.858 -1.044
H7 -0.883 -0.858 1.044

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.86481.09401.09571.09572.48762.4876
P21.86482.51292.45462.45461.42601.4260
H31.09402.51291.77761.77762.69712.6971
H41.09572.45461.77761.76573.42632.8375
H51.09572.45461.77761.76572.83753.4263
H62.48761.42602.69713.42632.83752.0887
H72.48761.42602.69712.83753.42632.0887

picture of Methyl phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H6 97.318 C1 P2 H7 97.318
P2 C1 H3 113.702 P2 C1 H4 109.246
P2 C1 H5 109.246 H3 C1 H4 108.545
H3 C1 H5 108.545 H4 C1 H5 107.364
H6 P2 H7 94.167
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability