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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-381.585147
Energy at 298.15K-381.590758
HF Energy-381.428874
Nuclear repulsion energy58.611351
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/SDD
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 3158 3049 20.09      
2 A 3043 2937 28.11      
3 A 2303 2223 80.30      
4 A 1506 1454 8.94      
5 A 1414 1365 1.21      
6 A 1135 1096 27.84      
7 A 1036 1000 49.63      
8 A 763 737 1.42      
9 A 660 637 5.00      
10 A 3157 3048 17.21      
11 A 2308 2228 107.11      
12 A 1511 1458 7.59      
13 A 1077 1039 21.78      
14 A 716 691 2.32      
15 A 234 226 3.49      

Unscaled Zero Point Vibrational Energy (zpe) 12010.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 11593.4 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 MP2/SDD
ABC
2.34322 0.37147 0.36658

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.225 0.000
P2 0.070 -0.693 0.000
H3 -0.944 1.654 0.000
H4 0.609 1.584 0.892
H5 0.609 1.584 -0.892
H6 -0.877 -0.891 -1.067
H7 -0.877 -0.891 1.067

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.91831.10161.10211.10212.55212.5521
P21.91832.55702.50432.50431.44051.4405
H31.10162.55701.79271.79272.76032.7603
H41.10212.50431.79271.78373.48872.8919
H51.10212.50431.79271.78372.89193.4887
H62.55211.44052.76033.48872.89192.1348
H72.55211.44052.76032.89193.48872.1348

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 97.884 C1 P2 H7 97.884
P2 C1 H3 112.909 P2 C1 H4 109.004
P2 C1 H5 109.004 H3 C1 H4 108.886
H3 C1 H5 108.886 H4 C1 H5 108.040
H6 P2 H7 95.632
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability