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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-421.033582
Energy at 298.15K-421.041314
HF Energy-420.547963
Nuclear repulsion energy112.015004
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 MP4/cc-pVDZ
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' 3151 3046        
2 A' 3145 3041        
3 A' 3046 2945        
4 A' 2410 2330        
5 A' 1470 1422        
6 A' 1470 1421        
7 A' 1324 1280        
8 A' 1013 980        
9 A' 960 928        
10 A' 723 699        
11 A' 664 642        
12 A' 257 249        
13 A' 191 185        
14 A" 3151 3046        
15 A" 3147 3042        
16 A" 3048 2947        
17 A" 1462 1414        
18 A" 1457 1408        
19 A" 1306 1262        
20 A" 1025 991        
21 A" 828 801        
22 A" 723 699        
23 A" 703 680        
24 A" 180 174        

Unscaled Zero Point Vibrational Energy (zpe) 18426.5 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 17816.6 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 MP4/cc-pVDZ
ABC
0.51563 0.23051 0.17646

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.680 0.000
H2 1.370 -0.934 0.000
C3 -0.038 0.538 1.424
C4 -0.038 0.538 -1.424
H5 -1.041 0.999 1.499
H6 -1.041 0.999 -1.499
H7 0.157 0.002 2.371
H8 0.157 0.002 -2.371
H9 0.714 1.340 1.303
H10 0.714 1.340 -1.303

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.43051.87441.87442.46432.46432.47492.47492.51872.5187
H21.43052.48542.48543.43423.43422.82292.82292.70122.7012
C31.87442.48542.84891.10623.12491.10553.83841.10582.9410
C41.87442.48542.84893.12491.10623.83841.10552.94101.1058
H52.46433.43421.10623.12492.99811.78614.17231.79843.3241
H62.46433.43423.12491.10622.99814.17231.78613.32411.7984
H72.47492.82291.10553.83841.78614.17234.74241.80033.9501
H82.47492.82293.83841.10554.17231.78614.74243.95011.8003
H92.51872.70121.10582.94101.79843.32411.80033.95012.6068
H102.51872.70122.94101.10583.32411.79843.95011.80032.6068

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.790 P1 C3 H7 109.592
P1 C3 H9 112.822 P1 C4 H6 108.790
P1 C4 H8 109.592 P1 C4 H10 112.822
H2 P1 C3 96.615 H2 P1 C4 96.615
C3 P1 C4 98.921 H5 C3 H7 107.717
H5 C3 H9 108.786 H6 C4 H8 107.717
H6 C4 H10 108.786 H7 C3 H9 109.002
H8 C4 H10 109.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability