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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-421.098920
Energy at 298.15K-421.106697
HF Energy-420.547789
Nuclear repulsion energy112.984778
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 CCSD(T)/6-31G(2df,p)
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' 3168 3168        
2 A' 3163 3163        
3 A' 3072 3072        
4 A' 2418 2418        
5 A' 1502 1502        
6 A' 1501 1501        
7 A' 1355 1355        
8 A' 1028 1028        
9 A' 979 979        
10 A' 731 731        
11 A' 675 675        
12 A' 260 260        
13 A' 195 195        
14 A" 3168 3168        
15 A" 3163 3163        
16 A" 3074 3074        
17 A" 1493 1493        
18 A" 1488 1488        
19 A" 1338 1338        
20 A" 1040 1040        
21 A" 842 842        
22 A" 734 734        
23 A" 715 715        
24 A" 184 184        

Unscaled Zero Point Vibrational Energy (zpe) 18641.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18641.5 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 CCSD(T)/6-31G(2df,p)
ABC
0.52711 0.23354 0.17913

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.672 0.000
H2 1.355 -0.943 0.000
C3 -0.038 0.533 1.416
C4 -0.038 0.533 -1.416
H5 -1.027 0.995 1.485
H6 -1.027 0.995 -1.485
H7 0.147 -0.001 2.352
H8 0.147 -0.001 -2.352
H9 0.711 1.320 1.300
H10 0.711 1.320 -1.300

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41851.85921.85922.44142.44142.45272.45272.49372.4937
H21.41852.47422.47423.41023.41022.80682.80682.68792.6879
C31.85922.47422.83281.09363.10021.09303.81061.09292.9260
C41.85922.47422.83283.10021.09363.81061.09302.92601.0929
H52.44143.41021.09363.10022.97071.76624.13451.77773.2994
H62.44143.41023.10021.09362.97074.13451.76623.29941.7777
H72.45272.80681.09303.81061.76624.13454.70421.78053.9249
H82.45272.80683.81061.09304.13451.76624.70423.92491.7805
H92.49372.68791.09292.92601.77773.29941.78053.92492.6007
H102.49372.68792.92601.09293.29941.77773.92491.78052.6007

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.765 P1 C3 H7 109.625
P1 C3 H9 112.693 P1 C4 H6 108.765
P1 C4 H8 109.625 P1 C4 H10 112.693
H2 P1 C3 97.112 H2 P1 C4 97.112
C3 P1 C4 99.254 H5 C3 H7 107.757
H5 C3 H9 108.785 H6 C4 H8 107.757
H6 C4 H10 108.785 H7 C3 H9 109.091
H8 C4 H10 109.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability