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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-418.611248
Energy at 298.15K-418.619004
HF Energy-418.363295
Nuclear repulsion energy110.359642
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 MP2/3-21G
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' 3188 3043 11.00      
2 A' 3184 3039 17.82      
3 A' 3095 2954 13.70      
4 A' 2236 2134 105.87      
5 A' 1580 1508 5.12      
6 A' 1577 1506 15.49      
7 A' 1431 1366 0.86      
8 A' 1065 1017 28.97      
9 A' 1022 975 38.91      
10 A' 736 702 4.58      
11 A' 628 600 0.95      
12 A' 252 240 0.25      
13 A' 183 174 0.06      
14 A" 3188 3043 2.11      
15 A" 3184 3039 3.10      
16 A" 3098 2957 13.17      
17 A" 1570 1499 12.89      
18 A" 1567 1495 0.56      
19 A" 1412 1348 0.80      
20 A" 1063 1015 27.41      
21 A" 901 860 0.95      
22 A" 755 720 0.94      
23 A" 675 644 7.51      
24 A" 178 169 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 18883.4 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 18024.2 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 MP2/3-21G
ABC
0.49740 0.22180 0.16923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.039 -0.696 0.000
H2 1.382 -0.962 0.000
C3 -0.039 0.556 1.460
C4 -0.039 0.556 -1.460
H5 -1.035 1.000 1.533
H6 -1.035 1.000 -1.533
H7 0.175 0.019 2.388
H8 0.175 0.019 -2.388
H9 0.702 1.346 1.315
H10 0.702 1.346 -1.315

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.44651.92271.92272.49352.49352.50162.50162.53912.5391
H21.44652.54082.54083.47073.47072.84962.84962.74212.7421
C31.92272.54082.91981.09313.18561.09333.89091.09362.9788
C41.92272.54082.91983.18561.09313.89091.09332.97881.0936
H52.49353.47071.09313.18563.06651.77744.21941.78513.3540
H62.49353.47073.18561.09313.06654.21941.77743.35401.7851
H72.50162.84961.09333.89091.77744.21944.77551.78643.9683
H82.50162.84963.89091.09334.21941.77744.77553.96831.7864
H92.53912.74211.09362.97881.78513.35401.78643.96832.6293
H102.53912.74212.97881.09363.35401.78513.96831.78642.6293

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.390 P1 C3 H7 108.959
P1 C3 H9 111.693 P1 C4 H6 108.390
P1 C4 H8 108.959 P1 C4 H10 111.693
H2 P1 C3 96.883 H2 P1 C4 96.883
C3 P1 C4 98.804 H5 C3 H7 108.764
H5 C3 H9 109.442 H6 C4 H8 108.764
H6 C4 H10 109.442 H7 C3 H9 109.539
H8 C4 H10 109.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability