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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-418.656245
Energy at 298.15K-418.663919
HF Energy-418.362411
Nuclear repulsion energy109.853175
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 MP4/3-21G
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' 3129 3035        
2 A' 3125 3031        
3 A' 3039 2948        
4 A' 2160 2095        
5 A' 1558 1511        
6 A' 1554 1507        
7 A' 1408 1366        
8 A' 1047 1015        
9 A' 1005 975        
10 A' 720 699        
11 A' 611 593        
12 A' 247 239        
13 A' 174 169        
14 A" 3129 3034        
15 A" 3125 3031        
16 A" 3041 2950        
17 A" 1548 1501        
18 A" 1544 1498        
19 A" 1389 1347        
20 A" 1042 1010        
21 A" 886 860        
22 A" 737 715        
23 A" 656 636        
24 A" 169 164        

Unscaled Zero Point Vibrational Energy (zpe) 18522.6 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 17963.2 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 MP4/3-21G
ABC
0.49050 0.22038 0.16779

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.040 -0.701 0.000
H2 1.393 -0.961 0.000
C3 -0.040 0.560 1.464
C4 -0.040 0.560 -1.464
H5 -1.042 1.001 1.541
H6 -1.042 1.001 -1.541
H7 0.183 0.024 2.396
H8 0.183 0.024 -2.396
H9 0.700 1.357 1.311
H10 0.700 1.357 -1.311

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.45571.93281.93282.50542.50542.51322.51322.55002.5500
H21.45572.55122.55123.48553.48552.85902.85902.75142.7514
C31.93282.55122.92891.09733.19901.09743.90371.09782.9811
C41.93282.55122.92893.19901.09733.90371.09742.98111.0978
H52.50543.48551.09733.19903.08281.78424.23741.79223.3611
H62.50543.48553.19901.09733.08284.23741.78423.36111.7922
H72.51322.85901.09743.90371.78424.23744.79181.79423.9732
H82.51322.85903.90371.09744.23741.78424.79183.97321.7942
H92.55002.75141.09782.98111.79223.36111.79423.97322.6227
H102.55002.75142.98111.09783.36111.79223.97321.79422.6227

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.374 P1 C3 H7 108.934
P1 C3 H9 111.594 P1 C4 H6 108.374
P1 C4 H8 108.934 P1 C4 H10 111.594
H2 P1 C3 96.671 H2 P1 C4 96.671
C3 P1 C4 98.521 H5 C3 H7 108.774
H5 C3 H9 109.465 H6 C4 H8 108.774
H6 C4 H10 109.465 H7 C3 H9 109.645
H8 C4 H10 109.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability