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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-420.951644
Energy at 298.15K-420.959486
HF Energy-420.538035
Nuclear repulsion energy113.259585
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 MP2/6-31G**
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' 3238 3032 11.37      
2 A' 3234 3029 23.53      
3 A' 3130 2931 13.23      
4 A' 2498 2339 106.20      
5 A' 1537 1439 5.41      
6 A' 1534 1437 7.45      
7 A' 1404 1315 0.83      
8 A' 1057 990 36.00      
9 A' 1011 947 32.75      
10 A' 745 697 3.01      
11 A' 694 650 2.19      
12 A' 264 247 0.30      
13 A' 198 186 0.08      
14 A" 3238 3033 5.20      
15 A" 3236 3030 0.17      
16 A" 3133 2934 12.98      
17 A" 1528 1431 6.52      
18 A" 1520 1423 3.28      
19 A" 1386 1298 1.16      
20 A" 1067 999 32.95      
21 A" 874 819 0.75      
22 A" 751 703 8.21      
23 A" 734 687 6.40      
24 A" 185 173 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 19097.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 17884.4 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 MP2/6-31G**
ABC
0.53419 0.23319 0.17950

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.666 0.000
H2 1.344 -0.948 0.000
C3 -0.038 0.529 1.418
C4 -0.038 0.529 -1.418
H5 -1.024 0.983 1.500
H6 -1.024 0.983 -1.500
H7 0.157 -0.006 2.346
H8 0.157 -0.006 -2.346
H9 0.702 1.320 1.308
H10 0.702 1.320 -1.308

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41001.85411.85412.43762.43762.44492.44492.49092.4909
H21.41002.46952.46953.40343.40342.79282.79282.69592.6959
C31.85412.46952.83571.08893.11321.08873.80661.08882.9335
C41.85412.46952.83573.11321.08893.80661.08872.93351.0888
H52.43763.40341.08893.11322.99991.75724.14291.76853.3132
H62.43763.40343.11321.08892.99994.14291.75723.31321.7685
H72.44492.79281.08873.80661.75724.14294.69211.77003.9257
H82.44492.79283.80661.08874.14291.75724.69213.92571.7700
H92.49092.69591.08882.93351.76853.31321.77003.92572.6168
H102.49092.69592.93351.08883.31321.76853.92571.77002.6168

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.058 P1 C3 H7 109.608
P1 C3 H9 113.061 P1 C4 H6 109.058
P1 C4 H8 109.608 P1 C4 H10 113.061
H2 P1 C3 97.392 H2 P1 C4 97.392
C3 P1 C4 99.762 H5 C3 H7 107.602
H5 C3 H9 108.610 H6 C4 H8 107.602
H6 C4 H10 108.610 H7 C3 H9 108.754
H8 C4 H10 108.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability