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

using model chemistry: LSDA/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 LSDA/6-31G**
 hartrees
Energy at 0K-381.276345
Energy at 298.15K-381.281895
Nuclear repulsion energy59.853477
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 LSDA/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 3115 3057 3.15      
2 A 3009 2953 6.91      
3 A 2322 2279 67.42      
4 A 1421 1394 8.42      
5 A 1279 1255 2.45      
6 A 1073 1053 12.68      
7 A 958 940 48.04      
8 A 730 717 2.97      
9 A 668 656 4.93      
10 A 3105 3047 2.19      
11 A 2340 2296 88.59      
12 A 1422 1396 10.72      
13 A 1006 987 23.70      
14 A 677 664 0.17      
15 A 241 236 3.98      

Unscaled Zero Point Vibrational Energy (zpe) 11682.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 11464.5 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 LSDA/6-31G**
ABC
2.35709 0.39356 0.39058

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.072 1.181 0.000
P2 0.072 -0.672 0.000
H3 -0.931 1.633 0.000
H4 0.622 1.533 0.886
H5 0.622 1.533 -0.886
H6 -0.908 -0.853 -1.034
H7 -0.908 -0.853 1.034

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85321.09941.10091.10092.48342.4834
P21.85322.51362.43952.43951.43601.4360
H31.09942.51361.79031.79032.69292.6929
H41.10092.43951.79031.77253.42392.8383
H51.10092.43951.79031.77252.83833.4239
H62.48341.43602.69293.42392.83832.0688
H72.48341.43602.69292.83833.42392.0688

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 97.243 C1 P2 H7 97.243
P2 C1 H3 114.274 P2 C1 H4 108.647
P2 C1 H5 108.647 H3 C1 H4 108.914
H3 C1 H5 108.914 H4 C1 H5 107.217
H6 P2 H7 92.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.597      
2 P 0.028      
3 H 0.174      
4 H 0.175      
5 H 0.175      
6 H 0.023      
7 H 0.023      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.834 1.226 0.000 1.483
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.383 1.676 0.000
y 1.676 -22.192 0.000
z 0.000 0.000 -20.833
Traceless
 xyz
x -0.871 1.676 0.000
y 1.676 -0.584 0.000
z 0.000 0.000 1.455
Polar
3z2-r22.910
x2-y2-0.191
xy1.676
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.453 0.348 0.000
y 0.348 5.440 0.000
z 0.000 0.000 4.764


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000