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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-381.736888
Energy at 298.15K-381.742556
HF Energy-381.485960
Nuclear repulsion energy60.012064
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/6-31G*
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' 3227 3040 7.59      
2 A' 3124 2943 10.98      
3 A' 2491 2347 82.37      
4 A' 1540 1451 6.21      
5 A' 1413 1331 0.76      
6 A' 1161 1094 21.17      
7 A' 1046 985 52.34      
8 A' 774 729 0.95      
9 A' 717 676 7.48      
10 A" 3219 3033 6.35      
11 A" 2502 2357 114.50      
12 A" 1545 1456 7.99      
13 A" 1081 1018 22.89      
14 A" 718 677 1.77      
15 A" 249 235 2.94      

Unscaled Zero Point Vibrational Energy (zpe) 12402.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11686.0 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/6-31G*
ABC
2.41276 0.39323 0.38852

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.069 1.185 0.000
P2 0.069 -0.672 0.000
H3 -0.930 1.623 0.000
H4 0.608 1.538 0.881
H5 0.608 1.538 -0.881
H6 -0.871 -0.863 -1.043
H7 -0.871 -0.863 1.043

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85681.09111.09201.09202.48262.4826
P21.85682.50312.43962.43961.41711.4171
H31.09112.50311.77501.77502.69622.6962
H41.09202.43961.77501.76293.41392.8244
H51.09202.43961.77501.76292.82443.4139
H62.48261.41712.69623.41392.82442.0860
H72.48261.41712.69622.82443.41392.0860

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 97.726 C1 P2 H7 97.726
P2 C1 H3 113.684 P2 C1 H4 108.872
P2 C1 H5 108.872 H3 C1 H4 108.798
H3 C1 H5 108.798 H4 C1 H5 107.648
H6 P2 H7 94.784
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability