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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-421.013912
Energy at 298.15K-421.021665
HF Energy-420.559501
Nuclear repulsion energy112.718029
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 QCISD(T)/6-311G*
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' 3106 2991        
2 A' 3102 2987        
3 A' 3019 2907        
4 A' 2310 2224        
5 A' 1503 1447        
6 A' 1500 1444        
7 A' 1385 1334        
8 A' 1035 997        
9 A' 994 957        
10 A' 729 702        
11 A' 676 651        
12 A' 266 256        
13 A' 186 179        
14 A" 3106 2991        
15 A" 3103 2988        
16 A" 3021 2908        
17 A" 1492 1436        
18 A" 1486 1430        
19 A" 1367 1316        
20 A" 1040 1001        
21 A" 858 827        
22 A" 731 704        
23 A" 717 690        
24 A" 168 162        

Unscaled Zero Point Vibrational Energy (zpe) 18448.6 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 17762.3 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 QCISD(T)/6-311G*
ABC
0.52588 0.23231 0.17844

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.672 0.000
H2 1.367 -0.936 0.000
C3 -0.038 0.532 1.418
C4 -0.038 0.532 -1.418
H5 -1.031 0.989 1.506
H6 -1.031 0.989 -1.506
H7 0.161 0.000 2.357
H8 0.161 0.000 -2.357
H9 0.704 1.331 1.305
H10 0.704 1.331 -1.305

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.42991.86061.86062.45282.45282.45922.45922.50362.5036
H21.42992.47802.47803.42463.42462.80842.80842.69832.6983
C31.86062.47802.83691.09703.12231.09683.81791.09702.9338
C41.86062.47802.83693.12231.09703.81791.09682.93381.0970
H52.45283.42461.09703.12233.01221.76754.16211.78043.3213
H62.45283.42463.12231.09703.01224.16211.76753.32131.7804
H72.45922.80841.09683.81791.76754.16214.71401.78143.9340
H82.45922.80843.81791.09684.16211.76754.71403.93401.7814
H92.50362.69831.09702.93381.78043.32131.78143.93402.6098
H102.50362.69832.93381.09703.32131.78043.93401.78142.6098

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.324 P1 C3 H7 109.804
P1 C3 H9 113.122 P1 C4 H6 109.324
P1 C4 H8 109.804 P1 C4 H10 113.122
H2 P1 C3 96.844 H2 P1 C4 96.844
C3 P1 C4 99.345 H5 C3 H7 107.345
H5 C3 H9 108.484 H6 C4 H8 107.345
H6 C4 H10 108.484 H7 C3 H9 108.590
H8 C4 H10 108.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability