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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-381.578046
Energy at 298.15K-381.583641
HF Energy-381.422247
Nuclear repulsion energy58.495095
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 3192 3054 12.25      
2 A 3091 2957 18.09      
3 A 2280 2181 116.54      
4 A 1543 1477 7.73      
5 A 1423 1361 0.35      
6 A 1110 1062 25.03      
7 A 1035 990 51.75      
8 A 753 721 2.91      
9 A 661 632 4.22      
10 A 3191 3053 10.22      
11 A 2299 2200 153.74      
12 A 1547 1480 8.35      
13 A 1068 1022 22.39      
14 A 702 671 4.93      
15 A 226 216 3.77      

Unscaled Zero Point Vibrational Energy (zpe) 12060.0 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 11539.0 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 MP2/6-31G
ABC
2.33501 0.36962 0.36448

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 0.070 1.231 0.000
P2 0.070 -0.694 0.000
H3 -0.940 1.654 0.000
H4 0.608 1.581 0.889
H5 0.608 1.581 -0.889
H6 -0.878 -0.894 -1.077
H7 -0.878 -0.894 1.077

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.92591.09521.09581.09582.56432.5643
P21.92592.55672.50102.50101.44911.4491
H31.09522.55671.78621.78622.76682.7668
H41.09582.50101.78621.77783.49212.8922
H51.09582.50101.78621.77782.89223.4921
H62.56431.44912.76683.49212.89222.1544
H72.56431.44912.76682.89223.49212.1544

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 97.895 C1 P2 H7 97.895
P2 C1 H3 112.709 P2 C1 H4 108.587
P2 C1 H5 108.587 H3 C1 H4 109.223
H3 C1 H5 109.223 H4 C1 H5 108.421
H6 P2 H7 96.039
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability