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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP4/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-421.060965
Energy at 298.15K-421.068654
HF Energy-420.552497
Nuclear repulsion energy111.813612
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 MP4/6-31G*
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' 3153 3080        
2 A' 3148 3075        
3 A' 3058 2988        
4 A' 2407 2352        
5 A' 1525 1490        
6 A' 1524 1489        
7 A' 1400 1367        
8 A' 1047 1023        
9 A' 1006 983        
10 A' 735 718        
11 A' 681 665        
12 A' 262 256        
13 A' 194 189        
14 A" 3153 3080        
15 A" 3149 3076        
16 A" 3060 2990        
17 A" 1516 1481        
18 A" 1511 1476        
19 A" 1383 1351        
20 A" 1048 1023        
21 A" 871 851        
22 A" 738 721        
23 A" 725 709        
24 A" 182 177        

Unscaled Zero Point Vibrational Energy (zpe) 18737.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 18304.3 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 MP4/aug-cc-pVDZ
ABC
0.51164 0.23005 0.17575

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.684 0.000
H2 1.373 -0.943 0.000
C3 -0.038 0.541 1.427
C4 -0.038 0.541 -1.427
H5 -1.037 1.009 1.489
H6 -1.037 1.009 -1.489
H7 0.145 0.008 2.376
H8 0.145 0.008 -2.376
H9 0.722 1.334 1.304
H10 0.722 1.334 -1.304

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.43461.88021.88022.46632.46632.48162.48162.51932.5193
H21.43462.49572.49573.44073.44072.83882.83882.70312.7031
C31.88022.49572.85321.10533.11771.10453.84451.10472.9430
C41.88022.49572.85323.11771.10533.84451.10452.94301.1047
H52.46633.44071.10533.11772.97861.78534.16451.79833.3169
H62.46633.44073.11771.10532.97864.16451.78533.31691.7983
H72.48162.83881.10453.84451.78534.16454.75261.80013.9542
H82.48162.83883.84451.10454.16451.78534.75263.95421.8001
H92.51932.70311.10472.94301.79833.31691.80013.95422.6080
H102.51932.70312.94301.10473.31691.79833.95421.80012.6080

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.601 P1 C3 H7 109.747
P1 C3 H9 112.526 P1 C4 H6 108.601
P1 C4 H8 109.747 P1 C4 H10 112.526
H2 P1 C3 96.763 H2 P1 C4 96.763
C3 P1 C4 98.706 H5 C3 H7 107.784
H5 C3 H9 108.921 H6 C4 H8 107.784
H6 C4 H10 108.921 H7 C3 H9 109.145
H8 C4 H10 109.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability