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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-2477.538649
Energy at 298.15K-2477.542840
HF Energy-2476.990938
Nuclear repulsion energy187.532744
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 CCSD(T)/6-31G(2df,p)
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 3184 3184        
2 A1 3081 3081        
3 A1 1506 1506        
4 A1 1349 1349        
5 A1 987 987        
6 A1 640 640        
7 A1 217 217        
8 A2 3178 3178        
9 A2 1488 1488        
10 A2 903 903        
11 A2 172 172        
12 B1 3173 3173        
13 B1 1499 1499        
14 B1 937 937        
15 B1 175 175        
16 B2 3185 3185        
17 B2 3084 3084        
18 B2 1501 1501        
19 B2 1324 1324        
20 B2 862 862        
21 B2 657 657        

Unscaled Zero Point Vibrational Energy (zpe) 16552.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16552.2 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 CCSD(T)/6-31G(2df,p)
ABC
0.38384 0.23154 0.15286

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.470
C2 0.000 1.446 -0.812
C3 0.000 -1.446 -0.812
H4 0.000 2.382 -0.251
H5 0.000 -2.382 -0.251
H6 0.894 1.408 -1.437
H7 -0.894 1.408 -1.437
H8 -0.894 -1.408 -1.437
H9 0.894 -1.408 -1.437

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.93251.93252.48852.48852.53412.53412.53412.5341
C21.93252.89131.09133.86821.09151.09153.05533.0553
C31.93252.89133.86821.09133.05533.05531.09151.0915
H42.48851.09133.86824.76341.77591.77594.07074.0707
H52.48853.86821.09134.76344.07074.07071.77591.7759
H62.53411.09153.05531.77594.07071.78773.33602.8166
H72.53411.09153.05531.77594.07071.78772.81663.3360
H82.53413.05531.09154.07071.77593.33602.81661.7877
H92.53413.05531.09154.07071.77592.81663.33601.7877

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.487 Se1 C2 H6 110.768
Se1 C2 H7 110.768 Se1 C3 H5 107.487
Se1 C3 H8 110.768 Se1 C3 H9 110.768
C2 Se1 C3 96.848 H4 C2 H6 108.898
H4 C2 H7 108.898 H5 C3 H8 108.898
H5 C3 H9 108.898 H6 C2 H7 109.952
H8 C3 H9 109.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability