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/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 MP4/TZVP
 hartrees
Energy at 0K-421.077247
Energy at 298.15K-421.084904
HF Energy-420.576426
Nuclear repulsion energy112.557652
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/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' 3151 3034        
2 A' 3146 3029        
3 A' 3054 2940        
4 A' 2417 2327        
5 A' 1483 1428        
6 A' 1475 1420        
7 A' 1361 1311        
8 A' 1026 988        
9 A' 972 936        
10 A' 730 703        
11 A' 669 644        
12 A' 257 248        
13 A' 181 174        
14 A" 3151 3034        
15 A" 3147 3030        
16 A" 3056 2942        
17 A" 1472 1418        
18 A" 1461 1406        
19 A" 1342 1292        
20 A" 1036 997        
21 A" 840 809        
22 A" 727 700        
23 A" 708 681        
24 A" 126 121        

Unscaled Zero Point Vibrational Energy (zpe) 18493.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 17807.0 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/TZVP
ABC
0.52195 0.23153 0.17742

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.038 -0.677 0.000
H2 1.359 -0.932 0.000
C3 -0.038 0.536 1.423
C4 -0.038 0.536 -1.423
H5 -1.031 0.984 1.508
H6 -1.031 0.984 -1.508
H7 0.170 0.006 2.355
H8 0.170 0.006 -2.355
H9 0.699 1.332 1.295
H10 0.699 1.332 -1.295

Atom - Atom Distances (Å)
  P1 H2 C3 C4 H5 H6 H7 H8 H9 H10
P11.42071.87011.87012.45322.45322.46062.46062.50122.5012
H21.42072.47672.47673.41453.41452.80002.80002.69012.6901
C31.87012.47672.84661.09253.12741.09213.82091.09222.9271
C41.87012.47672.84663.12741.09253.82091.09212.92711.0922
H52.45323.41451.09253.12743.01661.76504.16211.77793.3130
H62.45323.41453.12741.09253.01664.16211.76503.31301.7779
H72.46062.80001.09213.82091.76504.16214.70981.77803.9196
H82.46062.80003.82091.09214.16211.76504.70983.91961.7780
H92.50122.69011.09222.92711.77793.31301.77803.91962.5907
H102.50122.69012.92711.09223.31301.77793.91961.77802.5907

picture of dimethylphosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C3 H5 108.958 P1 C3 H7 109.517
P1 C3 H9 112.535 P1 C4 H6 108.958
P1 C4 H8 109.517 P1 C4 H10 112.535
H2 P1 C3 96.684 H2 P1 C4 96.684
C3 P1 C4 99.116 H5 C3 H7 107.793
H5 C3 H9 108.944 H6 C4 H8 107.793
H6 C4 H10 108.944 H7 C3 H9 108.980
H8 C4 H10 108.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability