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

using model chemistry: LSDA/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 LSDA/6-31+G**
 hartrees
Energy at 0K-381.279526
Energy at 298.15K-381.285071
Nuclear repulsion energy59.814916
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/6-31+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 3103 3057 2.75      
2 A 3000 2955 10.43      
3 A 2319 2285 77.28      
4 A 1408 1387 10.44      
5 A 1274 1255 3.84      
6 A 1069 1053 10.00      
7 A 951 936 47.77      
8 A 729 718 3.45      
9 A 668 658 6.91      
10 A 3095 3049 2.45      
11 A 2337 2302 86.01      
12 A 1413 1392 13.04      
13 A 1002 987 23.17      
14 A 676 666 0.34      
15 A 238 234 3.58      

Unscaled Zero Point Vibrational Energy (zpe) 11641.2 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 11466.6 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/6-31+G**
ABC
2.35613 0.39300 0.38989

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.071 1.182 0.000
P2 0.071 -0.673 0.000
H3 -0.931 1.636 0.000
H4 0.622 1.535 0.887
H5 0.622 1.535 -0.887
H6 -0.906 -0.853 -1.036
H7 -0.906 -0.853 1.036

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85451.10031.10171.10172.48402.4840
P21.85452.51702.44222.44221.43611.4361
H31.10032.51701.79061.79062.69642.6964
H41.10172.44221.79061.77303.42592.8394
H51.10172.44221.79061.77302.83943.4259
H62.48401.43612.69643.42592.83942.0724
H72.48401.43612.69642.83943.42592.0724

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 97.215 C1 P2 H7 97.215
P2 C1 H3 114.394 P2 C1 H4 108.722
P2 C1 H5 108.722 H3 C1 H4 108.804
H3 C1 H5 108.804 H4 C1 H5 107.155
H6 P2 H7 92.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.730      
2 P 0.029      
3 H 0.218      
4 H 0.215      
5 H 0.215      
6 H 0.027      
7 H 0.027      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.800 1.163 0.000 1.412
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.929 1.641 0.000
y 1.641 -22.854 0.000
z 0.000 0.000 -21.249
Traceless
 xyz
x -0.877 1.641 0.000
y 1.641 -0.766 0.000
z 0.000 0.000 1.643
Polar
3z2-r23.286
x2-y2-0.074
xy1.641
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.206 0.244 0.000
y 0.244 6.330 0.000
z 0.000 0.000 5.158


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