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: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-421.179174
Energy at 298.15K-421.186908
HF Energy-420.591940
Nuclear repulsion energy113.040819
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 MP4/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' 3131 3035        
2 A' 3125 3029        
3 A' 3036 2942        
4 A' 2399 2325        
5 A' 1482 1437        
6 A' 1481 1436        
7 A' 1329 1288        
8 A' 1013 982        
9 A' 964 935        
10 A' 720 697        
11 A' 670 649        
12 A' 254 246        
13 A' 190 184        
14 A" 3132 3036        
15 A" 3126 3030        
16 A" 3038 2945        
17 A" 1473 1428        
18 A" 1468 1423        
19 A" 1312 1272        
20 A" 1029 997        
21 A" 830 804        
22 A" 729 706        
23 A" 707 685        
24 A" 174 168        

Unscaled Zero Point Vibrational Energy (zpe) 18406.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 17839.2 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 MP4/cc-pVTZ
ABC
0.52716 0.23379 0.17929

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.672 0.000
H2 1.357 -0.935 0.000
C3 -0.038 0.533 1.416
C4 -0.038 0.533 -1.416
H5 -1.027 0.990 1.487
H6 -1.027 0.990 -1.487
H7 0.151 0.001 2.349
H8 0.151 0.001 -2.349
H9 0.707 1.321 1.295
H10 0.707 1.321 -1.295

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.41921.85921.85922.43942.43942.45122.45122.49112.4911
H21.41922.47082.47083.40563.40562.80182.80182.68132.6813
C31.85922.47082.83171.09193.10041.09123.80751.09122.9202
C41.85922.47082.83173.10041.09193.80751.09122.92021.0912
H52.43943.40561.09193.10042.97361.76354.13311.77623.2953
H62.43943.40563.10041.09192.97364.13311.76353.29531.7762
H72.45122.80181.09123.80751.76354.13314.69901.77873.9164
H82.45122.80183.80751.09124.13311.76354.69903.91641.7787
H92.49112.68131.09122.92021.77623.29531.77873.91642.5910
H102.49112.68132.92021.09123.29531.77623.91641.77872.5910

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.696 P1 C3 H7 109.598
P1 C3 H9 112.582 P1 C4 H6 108.696
P1 C4 H8 109.598 P1 C4 H10 112.582
H2 P1 C3 96.897 H2 P1 C4 96.897
C3 P1 C4 99.197 H5 C3 H7 107.767
H5 C3 H9 108.900 H6 C4 H8 107.767
H6 C4 H10 108.900 H7 C3 H9 109.179
H8 C4 H10 109.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability