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 CH3SeCH3 (dimethylselenide)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-2479.538510
Energy at 298.15K-2479.542572
HF Energy-2479.042035
Nuclear repulsion energy185.516862
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 MP4/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3160 3064        
2 A1 3053 2961        
3 A1 1494 1449        
4 A1 1347 1306        
5 A1 983 953        
6 A1 596 578        
7 A1 210 204        
8 A2 3154 3059        
9 A2 1471 1426        
10 A2 907 879        
11 A2 141 137        
12 B1 3148 3053        
13 B1 1480 1435        
14 B1 939 911        
15 B1 157 152        
16 B2 3161 3065        
17 B2 3057 2964        
18 B2 1487 1442        
19 B2 1324 1284        
20 B2 866 839        
21 B2 613 594        

Unscaled Zero Point Vibrational Energy (zpe) 16373.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 15877.0 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 MP4/6-311G**
ABC
0.36799 0.22954 0.14951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.482
C2 0.000 1.454 -0.833
C3 0.000 -1.454 -0.833
H4 0.000 2.396 -0.276
H5 0.000 -2.396 -0.276
H6 0.898 1.399 -1.456
H7 -0.898 1.399 -1.456
H8 -0.898 -1.399 -1.456
H9 0.898 -1.399 -1.456

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96001.96002.51292.51292.55322.55322.55322.5532
C21.96002.90761.09413.88971.09421.09423.05533.0553
C31.96002.90763.88971.09413.05533.05531.09421.0942
H42.51291.09413.88974.79171.78621.78624.07454.0745
H52.51293.88971.09414.79174.07454.07451.78621.7862
H62.55321.09423.05531.78624.07451.79563.32532.7988
H72.55321.09423.05531.78624.07451.79562.79883.3253
H82.55323.05531.09424.07451.78623.32532.79881.7956
H92.55323.05531.09424.07451.78622.79883.32531.7956

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.308 Se1 C2 H6 110.184
Se1 C2 H7 110.184 Se1 C3 H5 107.308
Se1 C3 H8 110.184 Se1 C3 H9 110.184
C2 Se1 C3 95.761 H4 C2 H6 109.418
H4 C2 H7 109.418 H5 C3 H8 109.418
H5 C3 H9 109.418 H6 C2 H7 110.274
H8 C3 H9 110.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability