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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-381.780744
Energy at 298.15K-381.786415
HF Energy-381.495321
Nuclear repulsion energy60.208121
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3260 3046 8.66      
2 A 3149 2942 11.76      
3 A 2524 2358 79.41      
4 A 1534 1433 4.84      
5 A 1403 1311 0.34      
6 A 1164 1087 24.75      
7 A 1044 975 52.74      
8 A 771 721 1.16      
9 A 717 670 8.31      
10 A 3251 3038 7.48      
11 A 2536 2370 109.97      
12 A 1541 1440 6.17      
13 A 1080 1009 22.08      
14 A 715 668 2.11      
15 A 248 232 2.39      

Unscaled Zero Point Vibrational Energy (zpe) 12468.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 11650.2 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/6-31G**
ABC
2.43985 0.39468 0.39012

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

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 -0.925 1.620 0.000
H4 0.605 1.537 0.877
H5 0.605 1.537 -0.877
H6 -0.866 -0.862 -1.034
H7 -0.866 -0.862 1.034

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5 H6 H7
C11.85601.08541.08681.08682.47592.4759
P21.85602.49832.43642.43641.40681.4068
H31.08542.49831.76571.76572.68982.6898
H41.08682.43641.76571.75363.40182.8189
H51.08682.43641.76571.75362.81893.4018
H62.47591.40682.68983.40182.81892.0678
H72.47591.40682.68982.81893.40182.0678

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 97.774 C1 P2 H7 97.774
P2 C1 H3 113.690 P2 C1 H4 108.951
P2 C1 H5 108.951 H3 C1 H4 108.757
H3 C1 H5 108.757 H4 C1 H5 107.559
H6 P2 H7 94.603
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability