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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-421.014172
Energy at 298.15K-421.021901
HF Energy-420.576704
Nuclear repulsion energy113.026829
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/TZVP
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' 3193 3027 11.59      
2 A' 3189 3023 23.29      
3 A' 3088 2927 16.83      
4 A' 2461 2333 95.35      
5 A' 1492 1415 4.87      
6 A' 1483 1406 10.94      
7 A' 1365 1294 1.32      
8 A' 1034 980 27.06      
9 A' 980 929 27.51      
10 A' 739 700 2.65      
11 A' 684 648 2.49      
12 A' 261 248 0.48      
13 A' 190 180 0.06      
14 A" 3193 3027 5.82      
15 A" 3191 3025 0.01      
16 A" 3091 2930 17.08      
17 A" 1481 1404 6.42      
18 A" 1469 1393 3.88      
19 A" 1346 1276 1.63      
20 A" 1046 992 27.61      
21 A" 847 803 0.10      
22 A" 740 702 7.82      
23 A" 719 682 8.22      
24 A" 141 134 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 18712.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 17737.6 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/TZVP
ABC
0.52793 0.23321 0.17896

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.672 0.000
H2 1.354 -0.935 0.000
C3 -0.038 0.533 1.418
C4 -0.038 0.533 -1.418
H5 -1.027 0.982 1.499
H6 -1.027 0.982 -1.499
H7 0.162 0.001 2.347
H8 0.162 0.001 -2.347
H9 0.701 1.324 1.297
H10 0.701 1.324 -1.297

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41641.86051.86052.44152.44152.45022.45022.49212.4921
H21.41642.47042.47043.40483.40482.79432.79432.68582.6858
C31.86052.47042.83581.08953.11261.08933.80791.08932.9223
C41.86052.47042.83583.11261.08953.80791.08932.92231.0893
H52.44153.40481.08953.11262.99791.75954.14381.77293.3041
H62.44153.40483.11261.08952.99794.14381.75953.30411.7729
H72.45022.79431.08933.80791.75954.14384.69491.77333.9139
H82.45022.79433.80791.08934.14381.75954.69493.91391.7733
H92.49212.68581.08932.92231.77293.30411.77333.91392.5930
H102.49212.68582.92231.08933.30411.77293.91391.77332.5930

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.885 P1 C3 H7 109.537
P1 C3 H9 112.674 P1 C4 H6 108.885
P1 C4 H8 109.537 P1 C4 H10 112.674
H2 P1 C3 96.920 H2 P1 C4 96.920
C3 P1 C4 99.298 H5 C3 H7 107.721
H5 C3 H9 108.926 H6 C4 H8 107.721
H6 C4 H10 108.926 H7 C3 H9 108.974
H8 C4 H10 108.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability