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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-421.013459
Energy at 298.15K-421.021239
HF Energy-420.537822
Nuclear repulsion energy112.822019
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)/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' 3191 3027        
2 A' 3186 3022        
3 A' 3093 2934        
4 A' 2435 2310        
5 A' 1527 1448        
6 A' 1525 1447        
7 A' 1396 1324        
8 A' 1047 993        
9 A' 1001 950        
10 A' 733 695        
11 A' 678 643        
12 A' 261 248        
13 A' 191 181        
14 A" 3191 3027        
15 A" 3187 3023        
16 A" 3095 2936        
17 A" 1519 1441        
18 A" 1512 1434        
19 A" 1379 1308        
20 A" 1051 997        
21 A" 867 822        
22 A" 734 696        
23 A" 722 685        
24 A" 176 167        

Unscaled Zero Point Vibrational Energy (zpe) 18849.0 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 17878.2 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)/6-31G**
ABC
0.52724 0.23200 0.17814

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.672 0.000
H2 1.351 -0.944 0.000
C3 -0.038 0.533 1.422
C4 -0.038 0.533 -1.422
H5 -1.027 0.988 1.503
H6 -1.027 0.988 -1.503
H7 0.160 0.001 2.354
H8 0.160 0.001 -2.354
H9 0.702 1.326 1.306
H10 0.702 1.326 -1.306

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41541.86331.86332.44782.44782.45582.45582.49922.4992
H21.41542.47592.47593.41243.41242.80182.80182.69822.6982
C31.86332.47592.84321.09153.12091.09113.81751.09132.9354
C41.86332.47592.84323.12091.09153.81751.09112.93541.0913
H52.44783.41241.09153.12093.00671.76214.15421.77263.3159
H62.44783.41243.12091.09153.00674.15421.76213.31591.7726
H72.45582.80181.09113.81751.76214.15424.70701.77423.9296
H82.45582.80183.81751.09114.15421.76214.70703.92961.7742
H92.49922.69821.09132.93541.77263.31591.77423.92962.6117
H102.49922.69822.93541.09133.31591.77263.92961.77422.6117

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.062 P1 C3 H7 109.670
P1 C3 H9 112.910 P1 C4 H6 109.062
P1 C4 H8 109.670 P1 C4 H10 112.910
H2 P1 C3 97.133 H2 P1 C4 97.133
C3 P1 C4 99.448 H5 C3 H7 107.675
H5 C3 H9 108.605 H6 C4 H8 107.675
H6 C4 H10 108.605 H7 C3 H9 108.780
H8 C4 H10 108.780
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability