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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-421.079101
Energy at 298.15K-421.086747
HF Energy-420.576381
Nuclear repulsion energy112.494917
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 CCSD(T)/TZVP
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' 3143 3025        
2 A' 3139 3021        
3 A' 3050 2935        
4 A' 2398 2308        
5 A' 1482 1426        
6 A' 1474 1419        
7 A' 1361 1310        
8 A' 1025 987        
9 A' 971 935        
10 A' 729 702        
11 A' 666 641        
12 A' 258 248        
13 A' 179 173        
14 A" 3143 3025        
15 A" 3140 3022        
16 A" 3052 2937        
17 A" 1472 1416        
18 A" 1460 1405        
19 A" 1341 1291        
20 A" 1034 995        
21 A" 839 807        
22 A" 725 698        
23 A" 706 680        
24 A" 124 119        

Unscaled Zero Point Vibrational Energy (zpe) 18454.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 17762.2 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 CCSD(T)/TZVP
ABC
0.52124 0.23128 0.17722

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.677 0.000
H2 1.361 -0.931 0.000
C3 -0.038 0.537 1.424
C4 -0.038 0.537 -1.424
H5 -1.032 0.984 1.510
H6 -1.032 0.984 -1.510
H7 0.172 0.007 2.356
H8 0.172 0.007 -2.356
H9 0.699 1.333 1.295
H10 0.699 1.333 -1.295

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.42261.87141.87142.45472.45472.46202.46202.50202.5020
H21.42262.47852.47853.41693.41692.80092.80092.69132.6913
C31.87142.47852.84821.09273.12981.09223.82261.09232.9275
C41.87142.47852.84823.12981.09273.82261.09222.92751.0923
H52.45473.41691.09273.12983.02011.76574.16491.77843.3144
H62.45473.41693.12981.09273.02014.16491.76573.31441.7784
H72.46202.80091.09223.82261.76574.16494.71141.77793.9197
H82.46202.80093.82261.09224.16491.76574.71143.91971.7779
H92.50202.69131.09232.92751.77843.31441.77793.91972.5902
H102.50202.69132.92751.09233.31441.77843.91971.77792.5902

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.973 P1 C3 H7 109.526
P1 C3 H9 112.508 P1 C4 H6 108.973
P1 C4 H8 109.526 P1 C4 H10 112.508
H2 P1 C3 96.659 H2 P1 C4 96.659
C3 P1 C4 99.104 H5 C3 H7 107.828
H5 C3 H9 108.954 H6 C4 H8 107.828
H6 C4 H10 108.954 H7 C3 H9 108.941
H8 C4 H10 108.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability