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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-21.784714
Energy at 298.15K-21.792442
HF Energy-21.403868
Nuclear repulsion energy43.905022
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/CEP-121G*
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' 3176 3026 15.83      
2 A' 3170 3021 31.61      
3 A' 3063 2919 21.19      
4 A' 2386 2273 96.02      
5 A' 1521 1449 10.84      
6 A' 1520 1448 9.99      
7 A' 1378 1313 1.41      
8 A' 1032 983 27.92      
9 A' 988 941 31.02      
10 A' 729 695 2.63      
11 A' 676 644 1.79      
12 A' 260 247 0.39      
13 A' 189 180 0.16      
14 A" 3176 3026 9.28      
15 A" 3172 3022 0.05      
16 A" 3066 2921 22.17      
17 A" 1512 1440 9.15      
18 A" 1506 1435 3.51      
19 A" 1359 1295 1.85      
20 A" 1036 987 23.57      
21 A" 852 812 0.25      
22 A" 732 698 7.30      
23 A" 717 683 6.54      
24 A" 157 150 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 18685.6 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 17803.7 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/CEP-121G*
ABC
0.51963 0.23021 0.17656

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.677 0.000
H2 1.373 -0.944 0.000
C3 -0.038 0.538 1.428
C4 -0.038 0.538 -1.428
H5 -1.032 0.991 1.502
H6 -1.032 0.991 -1.502
H7 0.159 0.003 2.362
H8 0.159 0.003 -2.362
H9 0.706 1.331 1.305
H10 0.706 1.331 -1.305

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.43651.87441.87442.45452.45452.46532.46532.50732.5073
H21.43652.49502.49503.43273.43272.81912.81912.70572.7057
C31.87442.49502.85521.09473.12651.09433.83191.09452.9407
C41.87442.49502.85523.12651.09473.83191.09432.94071.0945
H52.45453.43271.09473.12653.00371.77034.16191.78183.3184
H62.45453.43273.12651.09473.00374.16191.77033.31841.7818
H72.46532.81911.09433.83191.77034.16194.72321.78353.9375
H82.46532.81913.83191.09434.16191.77034.72323.93751.7835
H92.50732.70571.09452.94071.78183.31841.78353.93752.6091
H102.50732.70572.94071.09453.31841.78183.93751.78352.6091

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.658 P1 C3 H7 109.464
P1 C3 H9 112.578 P1 C4 H6 108.658
P1 C4 H8 109.464 P1 C4 H10 112.578
H2 P1 C3 96.912 H2 P1 C4 96.912
C3 P1 C4 99.217 H5 C3 H7 107.939
H5 C3 H9 108.952 H6 C4 H8 107.939
H6 C4 H10 108.952 H7 C3 H9 109.140
H8 C4 H10 109.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability