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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-381.811864
Energy at 298.15K-381.817510
HF Energy-381.525302
Nuclear repulsion energy59.936776
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/TZVP
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 3210 3043 8.36      
2 A 3104 2943 14.71      
3 A 2477 2348 71.91      
4 A 1481 1404 5.54      
5 A 1365 1294 0.30      
6 A 1157 1097 19.03      
7 A 1015 962 43.93      
8 A 757 718 0.99      
9 A 700 664 8.77      
10 A 3200 3034 8.04      
11 A 2484 2355 94.74      
12 A 1492 1414 6.31      
13 A 1058 1002 18.33      
14 A 708 671 1.77      
15 A 242 229 1.96      

Unscaled Zero Point Vibrational Energy (zpe) 12225.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 11588.2 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/TZVP
ABC
2.41771 0.39072 0.38658

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.070 1.191 0.000
P2 0.070 -0.675 0.000
H3 -0.927 1.625 0.000
H4 0.608 1.542 0.879
H5 0.608 1.542 -0.879
H6 -0.877 -0.862 -1.035
H7 -0.877 -0.862 1.035

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.86631.08691.08861.08862.48632.4863
P21.86632.50682.44502.44501.41511.4151
H31.08692.50681.77031.77032.69402.6940
H41.08862.44501.77031.75803.41262.8295
H51.08862.44501.77031.75802.82953.4126
H62.48631.41512.69403.41262.82952.0704
H72.48631.41512.69402.82953.41262.0704

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 97.575 C1 P2 H7 97.575
P2 C1 H3 113.526 P2 C1 H4 108.807
P2 C1 H5 108.807 H3 C1 H4 108.923
H3 C1 H5 108.923 H4 C1 H5 107.697
H6 P2 H7 94.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability