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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-420.893610
Energy at 298.15K-420.901454
HF Energy-420.525692
Nuclear repulsion energy113.051927
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' 3209 3027 9.93      
2 A' 3205 3022 21.11      
3 A' 3107 2930 12.88      
4 A' 2473 2332 111.08      
5 A' 1543 1455 1.87      
6 A' 1542 1454 15.35      
7 A' 1414 1334 1.74      
8 A' 1062 1001 36.93      
9 A' 1019 961 36.51      
10 A' 747 705 2.64      
11 A' 695 655 1.75      
12 A' 266 251 0.23      
13 A' 199 188 0.13      
14 A" 3210 3027 3.95      
15 A" 3207 3024 0.68      
16 A" 3110 2933 11.76      
17 A" 1535 1447 8.99      
18 A" 1528 1441 2.87      
19 A" 1397 1318 2.89      
20 A" 1066 1005 30.97      
21 A" 882 832 1.01      
22 A" 753 710 6.74      
23 A" 738 696 7.12      
24 A" 187 177 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 19047.0 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 17961.3 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
0.53243 0.23261 0.17911

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 1.351 -0.957 0.000
C3 -0.038 0.529 1.419
C4 -0.038 0.529 -1.419
H5 -1.027 0.987 1.499
H6 -1.027 0.987 -1.499
H7 0.155 -0.007 2.352
H8 0.155 -0.007 -2.352
H9 0.706 1.323 1.310
H10 0.706 1.323 -1.310

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41891.85521.85522.44142.44142.45042.45042.49502.4950
H21.41892.47992.47993.41803.41802.80462.80462.70742.7074
C31.85522.47992.83791.09313.11541.09303.81371.09312.9378
C41.85522.47992.83793.11541.09313.81371.09302.93781.0931
H52.44143.41801.09313.11542.99901.76394.14961.77513.3179
H62.44143.41803.11541.09312.99904.14961.76393.31791.7751
H72.45042.80461.09303.81371.76394.14964.70411.77653.9346
H82.45042.80463.81371.09304.14961.76394.70413.93461.7765
H92.49502.70741.09312.93781.77513.31791.77653.93462.6201
H102.49502.70742.93781.09313.31791.77513.93461.77652.6201

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.047 P1 C3 H7 109.717
P1 C3 H9 113.056 P1 C4 H6 109.047
P1 C4 H8 109.717 P1 C4 H10 113.056
H2 P1 C3 97.587 H2 P1 C4 97.587
C3 P1 C4 99.786 H5 C3 H7 107.583
H5 C3 H9 108.578 H6 C4 H8 107.583
H6 C4 H10 108.578 H7 C3 H9 108.709
H8 C4 H10 108.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability