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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-420.950586
Energy at 298.15K-420.958372
HF Energy-420.525188
Nuclear repulsion energy112.598642
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 3010        
2 A' 3148 3005        
3 A' 3058 2920        
4 A' 2407 2299        
5 A' 1525 1456        
6 A' 1524 1455        
7 A' 1400 1337        
8 A' 1047 1000        
9 A' 1006 961        
10 A' 735 701        
11 A' 681 650        
12 A' 262 251        
13 A' 194 185        
14 A" 3153 3010        
15 A" 3149 3007        
16 A" 3060 2922        
17 A" 1516 1448        
18 A" 1511 1443        
19 A" 1383 1320        
20 A" 1048 1000        
21 A" 871 832        
22 A" 738 704        
23 A" 725 693        
24 A" 182 173        

Unscaled Zero Point Vibrational Energy (zpe) 18737.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 17890.2 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 MP4/6-31G*
ABC
0.52680 0.23112 0.17778

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.671 0.000
H2 1.360 -0.955 0.000
C3 -0.038 0.532 1.423
C4 -0.038 0.532 -1.423
H5 -1.032 0.990 1.506
H6 -1.032 0.990 -1.506
H7 0.159 -0.003 2.361
H8 0.159 -0.003 -2.361
H9 0.706 1.330 1.311
H10 0.706 1.330 -1.311

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.42671.86311.86312.45202.45202.46102.46102.50472.5047
H21.42672.48802.48803.43083.43082.81442.81442.71402.7140
C31.86312.48802.84651.09733.12691.09703.82651.09732.9436
C41.86312.48802.84653.12691.09733.82651.09702.94361.0973
H52.45203.43081.09733.12693.01201.77044.16591.78173.3270
H62.45203.43083.12691.09733.01204.16591.77043.32701.7817
H72.46102.81441.09703.82651.77044.16594.72121.78303.9438
H82.46102.81443.82651.09704.16591.77044.72123.94381.7830
H92.50472.71401.09732.94361.78173.32701.78303.94382.6211
H102.50472.71402.94361.09733.32701.78173.94381.78302.6211

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.090 P1 C3 H7 109.766
P1 C3 H9 113.019 P1 C4 H6 109.090
P1 C4 H8 109.766 P1 C4 H10 113.019
H2 P1 C3 97.390 H2 P1 C4 97.390
C3 P1 C4 99.624 H5 C3 H7 107.568
H5 C3 H9 108.553 H6 C4 H8 107.568
H6 C4 H10 108.553 H7 C3 H9 108.694
H8 C4 H10 108.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability