return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3PHCH3 (dimethylphosphine)

using model chemistry: MP3/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/cc-pVTZ
 hartrees
Energy at 0K-421.155286
Energy at 298.15K-421.163073
HF Energy-420.592251
Nuclear repulsion energy113.281117
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/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' 3172 2996 11.97      
2 A' 3165 2990 19.48      
3 A' 3078 2908 14.32      
4 A' 2428 2294 84.74      
5 A' 1498 1415 8.31      
6 A' 1497 1414 4.68      
7 A' 1346 1272 1.66      
8 A' 1026 969 25.09      
9 A' 977 923 23.74      
10 A' 728 688 1.75      
11 A' 680 643 2.59      
12 A' 258 244 0.27      
13 A' 194 183 0.08      
14 A" 3172 2997 5.12      
15 A" 3166 2991 0.53      
16 A" 3081 2910 14.17      
17 A" 1490 1408 5.41      
18 A" 1483 1401 2.87      
19 A" 1331 1257 0.93      
20 A" 1044 986 24.65      
21 A" 841 795 0.59      
22 A" 740 699 8.90      
23 A" 718 679 7.66      
24 A" 179 170 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 18646.3 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 17615.2 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 MP3/cc-pVTZ
ABC
0.53303 0.23367 0.17976

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.667 0.000
H2 1.352 -0.938 0.000
C3 -0.038 0.530 1.417
C4 -0.038 0.530 -1.417
H5 -1.023 0.986 1.490
H6 -1.023 0.986 -1.490
H7 0.150 -0.006 2.345
H8 0.150 -0.006 -2.345
H9 0.706 1.316 1.302
H10 0.706 1.316 -1.302

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41591.85471.85472.43412.43412.44342.44342.48572.4857
H21.41592.46822.46823.40063.40062.79482.79482.68132.6813
C31.85472.46822.83351.08863.10341.08783.80411.08792.9257
C41.85472.46822.83353.10341.08863.80411.08782.92571.0879
H52.43413.40061.08863.10342.98081.75794.13141.77043.3006
H62.43413.40063.10341.08862.98084.13141.75793.30061.7704
H72.44342.79481.08783.80411.75794.13144.68951.77293.9181
H82.44342.79483.80411.08784.13141.75794.68953.91811.7729
H92.48572.68131.08792.92571.77043.30061.77293.91812.6033
H102.48572.68132.92571.08793.30061.77043.91811.77292.6033

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.782 P1 C3 H7 109.504
P1 C3 H9 112.666 P1 C4 H6 108.782
P1 C4 H8 109.504 P1 C4 H10 112.666
H2 P1 C3 97.083 H2 P1 C4 97.083
C3 P1 C4 99.615 H5 C3 H7 107.747
H5 C3 H9 108.869 H6 C4 H8 107.747
H6 C4 H10 108.869 H7 C3 H9 109.150
H8 C4 H10 109.150
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability