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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-381.721197
Energy at 298.15K-381.726861
HF Energy-381.485954
Nuclear repulsion energy59.961991
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 MP2/6-31G*
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' 3225 3042 7.83      
2 A' 3123 2945 11.19      
3 A' 2492 2350 82.05      
4 A' 1540 1452 6.15      
5 A' 1412 1332 0.67      
6 A' 1162 1095 21.17      
7 A' 1045 986 51.82      
8 A' 773 729 0.96      
9 A' 716 675 7.33      
10 A" 3217 3034 6.55      
11 A" 2503 2361 114.39      
12 A" 1545 1457 7.87      
13 A" 1080 1019 22.66      
14 A" 717 676 1.83      
15 A" 248 233 2.98      

Unscaled Zero Point Vibrational Energy (zpe) 12399.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 11692.7 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 MP2/6-31G*
ABC
2.41208 0.39230 0.38759

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.069 1.186 0.000
P2 0.069 -0.673 0.000
H3 -0.930 1.625 0.000
H4 0.608 1.540 0.882
H5 0.608 1.540 -0.882
H6 -0.870 -0.864 -1.043
H7 -0.870 -0.864 1.043

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85921.09151.09241.09242.48532.4853
P21.85922.50562.44252.44251.41711.4171
H31.09152.50561.77551.77552.69952.6995
H41.09242.44251.77551.76343.41682.8275
H51.09242.44251.77551.76342.82753.4168
H62.48531.41712.69953.41682.82752.0868
H72.48531.41712.69952.82753.41682.0868

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 97.763 C1 P2 H7 97.763
P2 C1 H3 113.680 P2 C1 H4 108.898
P2 C1 H5 108.898 H3 C1 H4 108.781
H3 C1 H5 108.781 H4 C1 H5 107.634
H6 P2 H7 94.829
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability