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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-86.321921
Energy at 298.15K-86.329600
HF Energy-86.083938
Nuclear repulsion energy60.776828
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/LANL2DZ
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' 3148 3032 32.93      
2 A' 3141 3025 34.92      
3 A' 3028 2916 24.86      
4 A' 2323 2238 115.50      
5 A' 1515 1459 4.24      
6 A' 1507 1451 17.99      
7 A' 1416 1364 2.81      
8 A' 1064 1025 31.64      
9 A' 1018 981 38.42      
10 A' 743 716 2.57      
11 A' 640 616 1.79      
12 A' 256 246 0.15      
13 A' 179 172 0.15      
14 A" 3148 3032 3.05      
15 A" 3141 3025 10.05      
16 A" 3031 2919 37.71      
17 A" 1504 1449 10.02      
18 A" 1494 1439 1.87      
19 A" 1396 1344 4.06      
20 A" 1065 1026 29.39      
21 A" 895 862 1.58      
22 A" 762 734 0.27      
23 A" 688 663 11.65      
24 A" 137 132 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 18620.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 17933.0 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/LANL2DZ
ABC
0.50002 0.21986 0.16850

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.040 -0.693 0.000
H2 1.379 -0.957 0.000
C3 -0.040 0.551 1.464
C4 -0.040 0.551 -1.464
H5 -1.049 0.981 1.578
H6 -1.049 0.981 -1.578
H7 0.213 0.017 2.396
H8 0.213 0.017 -2.396
H9 0.685 1.370 1.316
H10 0.685 1.370 -1.316

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.44321.92061.92062.51212.51212.51162.51162.55182.5518
H21.44322.53542.53543.48443.48442.83692.83692.76172.7617
C31.92062.53542.92761.10313.23361.10373.90481.10402.9870
C41.92062.53542.92763.23361.10313.90481.10372.98701.1040
H52.51213.48441.10313.23363.15601.78664.27971.79643.3958
H62.51213.48443.23361.10313.15604.27971.78663.39581.7964
H72.51162.83691.10373.90481.78664.27974.79211.79513.9789
H82.51162.83693.90481.10374.27971.78664.79213.97891.7951
H92.55182.76171.10402.98701.79643.39581.79513.97892.6313
H102.55182.76172.98701.10403.39581.79643.97891.79512.6313

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.364 P1 C3 H7 109.293
P1 C3 H9 112.225 P1 C4 H6 109.364
P1 C4 H8 109.293 P1 C4 H10 112.225
H2 P1 C3 96.803 H2 P1 C4 96.803
C3 P1 C4 99.305 H5 C3 H7 108.109
H5 C3 H9 108.963 H6 C4 H8 108.109
H6 C4 H10 108.963 H7 C3 H9 108.797
H8 C4 H10 108.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability