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

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-14.742694
Energy at 298.15K-14.748394
Nuclear repulsion energy22.338675
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 HF/CEP-121G*
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 3287 2969 26.26      
2 A 3193 2885 34.02      
3 A 2499 2258 102.09      
4 A 1609 1453 5.26      
5 A 1465 1324 0.29      
6 A 1207 1090 24.39      
7 A 1080 975 53.48      
8 A 783 708 2.03      
9 A 726 656 7.49      
10 A 3274 2957 26.18      
11 A 2508 2266 134.49      
12 A 1613 1457 6.70      
13 A 1116 1008 19.97      
14 A 739 668 3.45      
15 A 239 216 2.02      

Unscaled Zero Point Vibrational Energy (zpe) 12668.5 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 11444.7 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 HF/CEP-121G*
ABC
2.41320 0.38748 0.38294

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.130 0.886 0.000
P2 0.130 -0.988 0.000
H3 -0.867 1.311 0.000
H4 0.664 1.238 0.877
H5 0.664 1.238 -0.877
H6 -0.814 -1.195 -1.044
H7 -0.814 -1.195 1.044

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.87471.08391.08581.08582.51242.5124
P21.87472.50662.45192.45191.42271.4227
H31.08392.50661.76651.76652.71552.7155
H41.08582.45191.76651.75473.43452.8514
H51.08582.45191.76651.75472.85143.4345
H62.51241.42272.71553.43452.85142.0889
H72.51241.42272.71552.85143.43452.0889

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 98.338 C1 P2 H7 98.338
P2 C1 H3 113.087 P2 C1 H4 108.896
P2 C1 H5 108.896 H3 C1 H4 109.009
H3 C1 H5 109.009 H4 C1 H5 107.810
H6 P2 H7 94.473
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.554      
2 P 0.012      
3 H 0.178      
4 H 0.173      
5 H 0.173      
6 H 0.008      
7 H 0.008      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.702 1.079 0.000 1.287
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.224 1.907 0.000
y 1.907 -22.649 0.000
z 0.000 0.000 -20.211
Traceless
 xyz
x -0.794 1.907 0.000
y 1.907 -1.431 0.000
z 0.000 0.000 2.225
Polar
3z2-r24.450
x2-y20.425
xy1.907
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.690 0.362 0.000
y 0.362 5.819 0.000
z 0.000 0.000 5.142


<r2> (average value of r2) Å2
<r2> 36.048
(<r2>)1/2 6.004