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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-2479.491461
Energy at 298.15K-2479.495527
HF Energy-2479.031807
Nuclear repulsion energy185.083260
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 QCISD(T)/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 3137 3020        
2 A1 3035 2922        
3 A1 1505 1449        
4 A1 1362 1311        
5 A1 995 958        
6 A1 589 567        
7 A1 214 206        
8 A2 3133 3017        
9 A2 1487 1431        
10 A2 915 881        
11 A2 149 144        
12 B1 3128 3011        
13 B1 1497 1441        
14 B1 946 911        
15 B1 154 148        
16 B2 3137 3021        
17 B2 3038 2925        
18 B2 1498 1442        
19 B2 1339 1289        
20 B2 877 844        
21 B2 606 584        

Unscaled Zero Point Vibrational Energy (zpe) 16369.3 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 15760.4 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 QCISD(T)/6-311G*
ABC
0.36703 0.22801 0.14870

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.459 -0.834
C3 0.000 -1.459 -0.834
H4 0.000 2.402 -0.278
H5 0.000 -2.402 -0.278
H6 0.898 1.406 -1.458
H7 -0.898 1.406 -1.458
H8 -0.898 -1.406 -1.458
H9 0.898 -1.406 -1.458

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96511.96512.51932.51932.55872.55872.55872.5587
C21.96512.91791.09453.90051.09431.09433.06653.0665
C31.96512.91793.90051.09453.06653.06651.09431.0943
H42.51931.09453.90054.80351.78551.78554.08624.0862
H52.51933.90051.09454.80354.08624.08621.78551.7855
H62.55871.09433.06651.78554.08621.79563.33662.8123
H72.55871.09433.06651.78554.08621.79562.81233.3366
H82.55873.06651.09434.08621.78553.33662.81231.7956
H92.55873.06651.09434.08621.78552.81233.33661.7956

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.417 Se1 C2 H6 110.235
Se1 C2 H7 110.235 Se1 C3 H5 107.417
Se1 C3 H8 110.235 Se1 C3 H9 110.235
C2 Se1 C3 95.880 H4 C2 H6 109.326
H4 C2 H7 109.326 H5 C3 H8 109.326
H5 C3 H9 109.326 H6 C2 H7 110.246
H8 C3 H9 110.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability