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

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-382.406296
Energy at 298.15K-382.411816
Nuclear repulsion energy59.041373
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 BLYP/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 3064 3048 11.52      
2 A 2979 2963 22.07      
3 A 2289 2277 105.28      
4 A 1445 1438 6.55      
5 A 1299 1292 0.32      
6 A 1094 1089 12.92      
7 A 971 966 49.47      
8 A 721 717 0.28      
9 A 629 626 9.02      
10 A 3055 3039 12.53      
11 A 2301 2289 117.43      
12 A 1449 1442 8.18      
13 A 1009 1004 17.46      
14 A 683 679 0.95      
15 A 224 223 2.22      

Unscaled Zero Point Vibrational Energy (zpe) 11606.6 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 11545.1 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 BLYP/6-31+G**
ABC
2.35111 0.37815 0.37490

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.072 1.210 0.000
P2 0.072 -0.687 0.000
H3 -0.934 1.654 0.000
H4 0.618 1.562 0.889
H5 0.618 1.562 -0.889
H6 -0.902 -0.868 -1.042
H7 -0.902 -0.868 1.042

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.89761.09951.10091.10092.52032.5203
P21.89762.54832.47972.47971.43731.4373
H31.09952.54831.79101.79102.72882.7288
H41.10092.47971.79101.77713.45582.8705
H51.10092.47971.79101.77712.87053.4558
H62.52031.43732.72883.45582.87052.0835
H72.52031.43732.72882.87053.45582.0835

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 97.217 C1 P2 H7 97.217
P2 C1 H3 113.804 P2 C1 H4 108.647
P2 C1 H5 108.647 H3 C1 H4 108.970
H3 C1 H5 108.970 H4 C1 H5 107.626
H6 P2 H7 92.900
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.620      
2 P 0.128      
3 H 0.175      
4 H 0.171      
5 H 0.171      
6 H -0.013      
7 H -0.013      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.680 1.030 0.000 1.234
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.225 1.492 0.000
y 1.492 -23.118 0.000
z 0.000 0.000 -21.506
Traceless
 xyz
x -0.913 1.492 0.000
y 1.492 -0.752 0.000
z 0.000 0.000 1.666
Polar
3z2-r23.331
x2-y2-0.107
xy1.492
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 46.245
(<r2>)1/2 6.800