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All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-420.952011
Energy at 298.15K-420.959841
HF Energy-420.560118
Nuclear repulsion energy113.291918
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 MP2/6-311G*
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' 3176 3018 10.76      
2 A' 3172 3015 21.67      
3 A' 3076 2924 17.36      
4 A' 2408 2288 97.19      
5 A' 1520 1445 5.93      
6 A' 1518 1443 17.09      
7 A' 1398 1328 3.06      
8 A' 1050 998 48.22      
9 A' 1006 956 43.04      
10 A' 743 706 2.97      
11 A' 693 659 2.68      
12 A' 269 256 0.55      
13 A' 196 186 0.23      
14 A" 3177 3019 4.04      
15 A" 3174 3017 1.07      
16 A" 3079 2926 16.08      
17 A" 1509 1434 12.73      
18 A" 1503 1428 1.21      
19 A" 1379 1310 7.06      
20 A" 1060 1007 32.04      
21 A" 869 826 0.84      
22 A" 749 711 8.76      
23 A" 731 694 7.85      
24 A" 178 169 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 18816.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 17881.7 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 MP2/6-311G*
ABC
0.53240 0.23439 0.18018

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.667 0.000
H2 1.355 -0.941 0.000
C3 -0.038 0.529 1.412
C4 -0.038 0.529 -1.412
H5 -1.026 0.986 1.497
H6 -1.026 0.986 -1.497
H7 0.156 -0.003 2.346
H8 0.156 -0.003 -2.346
H9 0.704 1.322 1.303
H10 0.704 1.322 -1.303

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41891.85071.85072.43952.43952.44632.44632.49152.4915
H21.41892.46822.46823.40873.40872.79652.79652.69112.6911
C31.85072.46822.82471.09213.10661.09213.80111.09212.9245
C41.85072.46822.82473.10661.09213.80111.09212.92451.0921
H52.43953.40871.09213.10662.99441.75974.14101.77323.3085
H62.43953.40873.10661.09212.99444.14101.75973.30851.7732
H72.44632.79651.09213.80111.75974.14104.69271.77383.9209
H82.44632.79653.80111.09214.14101.75974.69273.92091.7738
H92.49152.69111.09212.92451.77323.30851.77383.92092.6056
H102.49152.69112.92451.09213.30851.77323.92091.77382.6056

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 109.258 P1 C3 H7 109.759
P1 C3 H9 113.155 P1 C4 H6 109.258
P1 C4 H8 109.759 P1 C4 H10 113.155
H2 P1 C3 97.146 H2 P1 C4 97.146
C3 P1 C4 99.482 H5 C3 H7 107.345
H5 C3 H9 108.552 H6 C4 H8 107.345
H6 C4 H10 108.552 H7 C3 H9 108.602
H8 C4 H10 108.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability