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

using model chemistry: MP2=FULL/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=FULL/3-21G
 hartrees
Energy at 0K-379.697310
Energy at 298.15K-379.702927
HF Energy-379.533181
Nuclear repulsion energy58.616989
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=FULL/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 3203 3058 8.08      
2 A 3111 2971 12.83      
3 A 2267 2164 76.44      
4 A 1578 1507 8.52      
5 A 1429 1364 0.22      
6 A 1138 1087 27.47      
7 A 1035 989 49.41      
8 A 759 724 2.78      
9 A 651 622 3.20      
10 A 3198 3054 5.97      
11 A 2266 2164 108.16      
12 A 1579 1508 8.67      
13 A 1082 1033 23.50      
14 A 720 687 3.97      
15 A 229 219 3.57      

Unscaled Zero Point Vibrational Energy (zpe) 12123.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 11575.0 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=FULL/3-21G
ABC
2.34663 0.37021 0.36572

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.071 1.231 0.000
P2 0.071 -0.695 0.000
H3 -0.938 1.646 0.000
H4 0.607 1.574 0.887
H5 0.607 1.574 -0.887
H6 -0.885 -0.879 -1.065
H7 -0.885 -0.879 1.065

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.92641.09141.09221.09222.54982.5498
P21.92642.54952.49502.49501.44251.4425
H31.09142.54951.78401.78402.74112.7411
H41.09222.49501.78401.77493.47232.8771
H51.09222.49501.78401.77492.87713.4723
H62.54981.44252.74113.47232.87712.1291
H72.54981.44252.74112.87713.47232.1291

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 97.338 C1 P2 H7 97.338
P2 C1 H3 112.333 P2 C1 H4 108.298
P2 C1 H5 108.298 H3 C1 H4 109.571
H3 C1 H5 109.571 H4 C1 H5 108.691
H6 P2 H7 95.125
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability