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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-420.971071
Energy at 298.15K-420.978862
HF Energy-420.525244
Nuclear repulsion energy112.724181
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 MP4=FULL/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' 3154 3033        
2 A' 3149 3028        
3 A' 3059 2942        
4 A' 2407 2315        
5 A' 1525 1467        
6 A' 1524 1466        
7 A' 1401 1347        
8 A' 1048 1007        
9 A' 1006 968        
10 A' 735 707        
11 A' 682 656        
12 A' 263 253        
13 A' 194 187        
14 A" 3154 3033        
15 A" 3150 3029        
16 A" 3061 2944        
17 A" 1517 1459        
18 A" 1511 1453        
19 A" 1384 1331        
20 A" 1048 1008        
21 A" 871 838        
22 A" 739 711        
23 A" 726 698        
24 A" 182 175        

Unscaled Zero Point Vibrational Energy (zpe) 18745.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 18025.5 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 MP4=FULL/6-31G*
ABC
0.52808 0.23172 0.17826

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.670 0.000
H2 1.360 -0.954 0.000
C3 -0.038 0.531 1.421
C4 -0.038 0.531 -1.421
H5 -1.031 0.991 1.503
H6 -1.031 0.991 -1.503
H7 0.157 -0.005 2.358
H8 0.157 -0.005 -2.358
H9 0.707 1.328 1.311
H10 0.707 1.328 -1.311

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.42661.86021.86022.44932.44932.45772.45772.50302.5030
H21.42662.48582.48583.42863.42862.81252.81252.71192.7119
C31.86022.48582.84231.09693.12181.09673.82201.09702.9421
C41.86022.48582.84233.12181.09693.82201.09672.94211.0970
H52.44933.42861.09693.12183.00551.76974.16011.78073.3244
H62.44933.42863.12181.09693.00554.16011.76973.32441.7807
H72.45772.81251.09673.82201.76974.16014.71621.78233.9424
H82.45772.81253.82201.09674.16011.76974.71623.94241.7823
H92.50302.71191.09702.94211.78073.32441.78233.94242.6220
H102.50302.71192.94211.09703.32441.78073.94241.78232.6220

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.102 P1 C3 H7 109.728
P1 C3 H9 113.098 P1 C4 H6 109.102
P1 C4 H8 109.728 P1 C4 H10 113.098
H2 P1 C3 97.401 H2 P1 C4 97.401
C3 P1 C4 99.632 H5 C3 H7 107.562
H5 C3 H9 108.518 H6 C4 H8 107.562
H6 C4 H10 108.518 H7 C3 H9 108.677
H8 C4 H10 108.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability