return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP4=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-2477.270055
Energy at 298.15K-2477.274145
HF Energy-2476.799441
Nuclear repulsion energy185.753145
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=FULL/6-31G*
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 3186 3063        
2 A1 3077 2959        
3 A1 1531 1472        
4 A1 1380 1327        
5 A1 1012 973        
6 A1 589 566        
7 A1 220 212        
8 A2 3184 3062        
9 A2 1512 1454        
10 A2 914 879        
11 A2 157 151        
12 B1 3179 3057        
13 B1 1524 1466        
14 B1 951 915        
15 B1 157 151        
16 B2 3186 3064        
17 B2 3080 2962        
18 B2 1525 1466        
19 B2 1355 1303        
20 B2 890 856        
21 B2 608 585        

Unscaled Zero Point Vibrational Energy (zpe) 16608.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15970.7 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 MP4=FULL/6-31G*
ABC
0.37329 0.22819 0.14983

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.477
C2 0.000 1.459 -0.827
C3 0.000 -1.459 -0.827
H4 0.000 2.397 -0.264
H5 0.000 -2.397 -0.264
H6 0.899 1.406 -1.447
H7 -0.899 1.406 -1.447
H8 -0.899 -1.406 -1.447
H9 0.899 -1.406 -1.447

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.95651.95652.50912.50912.54772.54772.54772.5477
C21.95652.91721.09413.89641.09391.09393.06623.0662
C31.95652.91723.89641.09413.06623.06621.09391.0939
H42.50911.09413.89644.79401.78601.78604.08344.0834
H52.50913.89641.09414.79404.08344.08341.78601.7860
H62.54771.09393.06621.78604.08341.79883.33872.8127
H72.54771.09393.06621.78604.08341.79882.81273.3387
H82.54773.06621.09394.08341.78603.33872.81271.7988
H92.54773.06621.09394.08341.78602.81273.33871.7988

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.262 Se1 C2 H6 110.027
Se1 C2 H7 110.027 Se1 C3 H5 107.262
Se1 C3 H8 110.027 Se1 C3 H9 110.027
C2 Se1 C3 96.404 H4 C2 H6 109.427
H4 C2 H7 109.427 H5 C3 H8 109.427
H5 C3 H9 109.427 H6 C2 H7 110.605
H8 C3 H9 110.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability