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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-381.784534
Energy at 298.15K-381.790199
HF Energy-381.496447
Nuclear repulsion energy60.188691
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=FULL/6-31+G**
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 3246 3049 7.76      
2 A 3137 2946 15.58      
3 A 2520 2367 89.95      
4 A 1507 1415 5.77      
5 A 1395 1310 0.84      
6 A 1163 1092 21.23      
7 A 1033 970 54.94      
8 A 768 722 1.29      
9 A 714 670 10.13      
10 A 3239 3042 7.84      
11 A 2533 2379 105.27      
12 A 1517 1425 7.70      
13 A 1074 1008 21.69      
14 A 712 668 2.84      
15 A 247 232 2.30      

Unscaled Zero Point Vibrational Energy (zpe) 12400.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 11647.0 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=FULL/6-31+G**
ABC
2.43942 0.39446 0.38977

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.069 1.184 0.000
P2 0.069 -0.672 0.000
H3 -0.926 1.622 0.000
H4 0.605 1.539 0.877
H5 0.605 1.539 -0.877
H6 -0.864 -0.864 -1.035
H7 -0.864 -0.864 1.035

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85641.08631.08761.08762.47732.4773
P21.85642.49992.43792.43791.40661.4066
H31.08632.49991.76651.76652.69332.6933
H41.08762.43791.76651.75463.40412.8203
H51.08762.43791.76651.75462.82033.4041
H62.47731.40662.69333.40412.82032.0710
H72.47731.40662.69332.82033.40412.0710

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 97.840 C1 P2 H7 97.840
P2 C1 H3 113.739 P2 C1 H4 108.996
P2 C1 H5 108.996 H3 C1 H4 108.699
H3 C1 H5 108.699 H4 C1 H5 107.532
H6 P2 H7 94.807
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability