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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-379.836953
Energy at 298.15K-379.842651
HF Energy-379.640715
Nuclear repulsion energy59.901264
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 MP2/3-21G*
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 3174 3019 9.59      
2 A 3088 2938 12.46      
3 A 2515 2393 55.51      
4 A 1581 1504 7.01      
5 A 1445 1375 1.09      
6 A 1187 1129 20.85      
7 A 1068 1016 48.52      
8 A 790 751 0.91      
9 A 706 671 6.09      
10 A 3163 3009 7.55      
11 A 2517 2394 83.14      
12 A 1584 1507 8.51      
13 A 1110 1056 22.94      
14 A 748 711 1.44      
15 A 246 234 3.00      

Unscaled Zero Point Vibrational Energy (zpe) 12459.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 11853.0 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 MP2/3-21G*
ABC
2.40970 0.39074 0.38657

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.190 0.000
P2 0.070 -0.675 0.000
H3 -0.935 1.620 0.000
H4 0.608 1.547 0.885
H5 0.608 1.547 -0.885
H6 -0.875 -0.861 -1.033
H7 -0.875 -0.861 1.033

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.86551.09341.09501.09502.48332.4833
P21.86552.50572.45142.45141.41221.4122
H31.09342.50571.78021.78022.68792.6879
H41.09502.45141.78021.76983.41652.8311
H51.09502.45141.78021.76982.83113.4165
H62.48331.41222.68793.41652.83112.0666
H72.48331.41222.68792.83113.41652.0666

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 97.547 C1 P2 H7 97.547
P2 C1 H3 113.136 P2 C1 H4 109.001
P2 C1 H5 109.001 H3 C1 H4 108.873
H3 C1 H5 108.873 H4 C1 H5 107.822
H6 P2 H7 94.056
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability