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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-2479.867776
Energy at 298.15K-2479.871858
HF Energy-2479.140987
Nuclear repulsion energy187.326147
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)=FULL/cc-pVTZ
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 3152 3016        
2 A1 3070 2938        
3 A1 1494 1430        
4 A1 1333 1276        
5 A1 975 933        
6 A1 611 585        
7 A1 212 203        
8 A2 3149 3013        
9 A2 1475 1411        
10 A2 893 855        
11 A2 153 146        
12 B1 3142 3007        
13 B1 1484 1420        
14 B1 926 886        
15 B1 150 144        
16 B2 3153 3017        
17 B2 3074 2941        
18 B2 1487 1423        
19 B2 1309 1253        
20 B2 852 815        
21 B2 629 602        

Unscaled Zero Point Vibrational Energy (zpe) 16360.8 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15655.7 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 QCISD(T)=FULL/cc-pVTZ
ABC
0.37599 0.23375 0.15249

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.476
C2 0.000 1.440 -0.824
C3 0.000 -1.440 -0.824
H4 0.000 2.375 -0.272
H5 0.000 -2.375 -0.272
H6 0.891 1.387 -1.441
H7 -0.891 1.387 -1.441
H8 -0.891 -1.387 -1.441
H9 0.891 -1.387 -1.441

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.94021.94022.49032.49032.52852.52852.52852.5285
C21.94022.88061.08533.85511.08521.08523.02823.0282
C31.94022.88063.85511.08533.02823.02821.08521.0852
H42.49031.08533.85514.75021.77061.77064.03914.0391
H52.49033.85511.08534.75024.03914.03911.77061.7706
H62.52851.08523.02821.77064.03911.78223.29752.7744
H72.52851.08523.02821.77064.03911.78222.77443.2975
H82.52853.02821.08524.03911.77063.29752.77441.7822
H92.52853.02821.08524.03911.77062.77443.29751.7822

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.402 Se1 C2 H6 110.162
Se1 C2 H7 110.162 Se1 C3 H5 107.402
Se1 C3 H8 110.162 Se1 C3 H9 110.162
C2 Se1 C3 95.863 H4 C2 H6 109.329
H4 C2 H7 109.329 H5 C3 H8 109.329
H5 C3 H9 109.329 H6 C2 H7 110.398
H8 C3 H9 110.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability