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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-421.232155
Energy at 298.15K-421.239977
HF Energy-420.592291
Nuclear repulsion energy113.709646
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 MP3=FULL/cc-pVTZ
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' 3174 2960 12.09      
2 A' 3167 2954 17.29      
3 A' 3099 2890 14.36      
4 A' 2435 2271 85.55      
5 A' 1510 1408 10.63      
6 A' 1509 1407 2.86      
7 A' 1354 1263 2.10      
8 A' 1031 961 25.95      
9 A' 979 913 24.53      
10 A' 734 684 1.59      
11 A' 687 641 2.69      
12 A' 262 244 0.28      
13 A' 197 184 0.08      
14 A" 3175 2961 4.52      
15 A" 3169 2955 1.11      
16 A" 3102 2893 13.07      
17 A" 1501 1400 5.53      
18 A" 1496 1395 3.01      
19 A" 1339 1249 1.49      
20 A" 1052 981 24.84      
21 A" 840 784 0.57      
22 A" 746 695 10.70      
23 A" 722 674 6.44      
24 A" 187 174 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 18732.4 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 17469.8 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 MP3=FULL/cc-pVTZ
ABC
0.53610 0.23574 0.18122

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.666 0.000
H2 1.349 -0.931 0.000
C3 -0.038 0.528 1.410
C4 -0.038 0.528 -1.410
H5 -1.022 0.977 1.488
H6 -1.022 0.977 -1.488
H7 0.157 -0.003 2.335
H8 0.157 -0.003 -2.335
H9 0.698 1.315 1.290
H10 0.698 1.315 -1.290

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41161.84791.84792.42482.42482.43482.43482.47542.4754
H21.41162.45772.45773.38723.38722.78072.78072.67002.6700
C31.84792.45772.82091.08473.09331.08393.78781.08392.9071
C41.84792.45772.82093.09331.08473.78781.08392.90711.0839
H52.42483.38721.08473.09332.97501.75184.11841.76473.2846
H62.42483.38723.09331.08472.97504.11841.75183.28461.7647
H72.43482.78071.08393.78781.75184.11844.66971.76713.8946
H82.43482.78073.78781.08394.11841.75184.66973.89461.7671
H92.47542.67001.08392.90711.76473.28461.76713.89462.5795
H102.47542.67002.90711.08393.28461.76473.89461.76712.5795

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.745 P1 C3 H7 109.519
P1 C3 H9 112.575 P1 C4 H6 108.745
P1 C4 H8 109.519 P1 C4 H10 112.575
H2 P1 C3 96.967 H2 P1 C4 96.967
C3 P1 C4 99.501 H5 C3 H7 107.763
H5 C3 H9 108.923 H6 C4 H8 107.763
H6 C4 H10 108.923 H7 C3 H9 109.198
H8 C4 H10 109.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability