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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

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

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)/6-31+G**
 hartrees
Energy at 0K-421.018636
Energy at 298.15K-421.026375
HF Energy-420.539284
Nuclear repulsion energy112.804752
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)/6-31+G**
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' 3178 3050        
2 A' 3172 3044        
3 A' 3080 2956        
4 A' 2429 2331        
5 A' 1506 1445        
6 A' 1498 1437        
7 A' 1388 1332        
8 A' 1038 996        
9 A' 991 951        
10 A' 730 700        
11 A' 676 649        
12 A' 259 249        
13 A' 185 178        
14 A" 3178 3050        
15 A" 3173 3045        
16 A" 3082 2958        
17 A" 1498 1437        
18 A" 1488 1428        
19 A" 1370 1315        
20 A" 1040 998        
21 A" 858 823        
22 A" 731 701        
23 A" 717 688        
24 A" 164 158        

Unscaled Zero Point Vibrational Energy (zpe) 18715.1 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 17959.0 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)/6-31+G**
ABC
0.52664 0.23212 0.17818

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.672 0.000
H2 1.351 -0.945 0.000
C3 -0.038 0.533 1.421
C4 -0.038 0.533 -1.421
H5 -1.026 0.993 1.498
H6 -1.026 0.993 -1.498
H7 0.154 0.002 2.356
H8 0.154 0.002 -2.356
H9 0.708 1.322 1.306
H10 0.708 1.322 -1.306

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41541.86331.86332.44832.44832.45822.45822.49832.4983
H21.41542.47652.47653.41323.41322.80742.80742.69452.6945
C31.86332.47652.84211.09243.11601.09203.81891.09242.9354
C41.86332.47652.84213.11601.09243.81891.09202.93541.0924
H52.44833.41321.09243.11602.99631.76324.15061.77523.3132
H62.44833.41323.11601.09242.99634.15061.76323.31321.7752
H72.45822.80741.09203.81891.76324.15064.71201.77553.9319
H82.45822.80743.81891.09204.15061.76324.71203.93191.7755
H92.49832.69451.09242.93541.77523.31321.77553.93192.6119
H102.49832.69452.93541.09243.31321.77523.93191.77552.6119

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.055 P1 C3 H7 109.802
P1 C3 H9 112.777 P1 C4 H6 109.055
P1 C4 H8 109.802 P1 C4 H10 112.777
H2 P1 C3 97.161 H2 P1 C4 97.161
C3 P1 C4 99.395 H5 C3 H7 107.640
H5 C3 H9 108.684 H6 C4 H8 107.640
H6 C4 H10 108.684 H7 C3 H9 108.746
H8 C4 H10 108.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability