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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-415.956045
Energy at 298.15K-415.963934
HF Energy-415.810405
Nuclear repulsion energy112.774108
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/STO-3G
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' 3544 3090 3.48      
2 A' 3536 3083 6.67      
3 A' 3359 2929 1.72      
4 A' 2872 2504 44.17      
5 A' 1749 1525 0.35      
6 A' 1747 1523 2.99      
7 A' 1597 1392 0.33      
8 A' 1204 1050 34.44      
9 A' 1114 972 18.96      
10 A' 881 769 3.63      
11 A' 812 708 1.45      
12 A' 312 272 0.97      
13 A' 188 164 0.00      
14 A" 3543 3090 0.61      
15 A" 3537 3084 1.11      
16 A" 3361 2930 2.43      
17 A" 1747 1523 1.83      
18 A" 1744 1520 0.99      
19 A" 1581 1378 4.79      
20 A" 1217 1062 35.56      
21 A" 998 870 0.72      
22 A" 888 774 0.62      
23 A" 861 751 7.87      
24 A" 182 158 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 21286.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 18559.8 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/STO-3G
ABC
0.51356 0.23634 0.17925

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.039 -0.688 0.000
H2 1.351 -0.872 0.000
C3 -0.039 0.537 1.404
C4 -0.039 0.537 -1.404
H5 -1.030 1.008 1.501
H6 -1.030 1.008 -1.501
H7 0.178 0.026 2.355
H8 0.178 0.026 -2.355
H9 0.704 1.342 1.275
H10 0.704 1.342 -1.275

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.40241.86331.86332.47262.47262.47052.47052.50992.5099
H21.40242.42642.42643.38513.38512.77992.77992.63512.6351
C31.86332.42642.80701.10183.10481.10203.79951.10272.8940
C41.86332.42642.80703.10481.10183.79951.10202.89401.1027
H52.47263.38511.10183.10483.00181.77654.15871.78053.2903
H62.47263.38513.10481.10183.00184.15871.77653.29031.7805
H72.47052.77991.10203.79951.77654.15874.71021.78183.8971
H82.47052.77993.79951.10204.15871.77654.71023.89711.7818
H92.50992.63511.10272.89401.78053.29031.78183.89712.5504
H102.50992.63512.89401.10273.29031.78053.89711.78182.5504

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 110.352 P1 C3 H7 110.190
P1 C3 H9 113.094 P1 C4 H6 110.352
P1 C4 H8 110.190 P1 C4 H10 113.094
H2 P1 C3 94.928 H2 P1 C4 94.928
C3 P1 C4 97.746 H5 C3 H7 107.431
H5 C3 H9 107.733 H6 C4 H8 107.431
H6 C4 H10 107.733 H7 C3 H9 107.837
H8 C4 H10 107.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability