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

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-381.765812
Energy at 298.15K-381.771463
HF Energy-381.485833
Nuclear repulsion energy59.913506
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 MP3=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' 3214 3016 9.73      
2 A' 3120 2928 13.26      
3 A' 2458 2306 83.65      
4 A' 1536 1442 6.05      
5 A' 1414 1327 0.69      
6 A' 1143 1073 20.59      
7 A' 1043 978 52.32      
8 A' 770 722 1.04      
9 A' 715 671 7.69      
10 A" 3205 3007 8.49      
11 A" 2468 2315 114.45      
12 A" 1540 1445 8.15      
13 A" 1076 1009 21.99      
14 A" 715 671 1.93      
15 A" 243 228 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 12329.2 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 11568.5 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 MP3=FULL/6-31G*
ABC
2.40330 0.39197 0.38736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.187 0.000
P2 0.070 -0.673 0.000
H3 -0.930 1.624 0.000
H4 0.609 1.541 0.882
H5 0.609 1.541 -0.882
H6 -0.874 -0.864 -1.045
H7 -0.874 -0.864 1.045

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85971.09161.09261.09262.48792.4879
P21.85972.50582.44332.44331.42151.4215
H31.09162.50581.77571.77572.69992.6999
H41.09262.44331.77571.76383.42022.8302
H51.09262.44331.77571.76382.83023.4202
H62.48791.42152.69993.42022.83022.0908
H72.48791.42152.69992.83023.42022.0908

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 97.724 C1 P2 H7 97.724
P2 C1 H3 113.651 P2 C1 H4 108.917
P2 C1 H5 108.917 H3 C1 H4 108.774
H3 C1 H5 108.774 H4 C1 H5 107.641
H6 P2 H7 94.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability