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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: QCISD(T)=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2477.347613
Energy at 298.15K-2477.351680
HF Energy-2476.830558
Nuclear repulsion energy186.202595
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/6-31+G**
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 3209 3209        
2 A1 3096 3096        
3 A1 1519 1519        
4 A1 1385 1385        
5 A1 1017 1017        
6 A1 595 595        
7 A1 212 212        
8 A2 3201 3201        
9 A2 1498 1498        
10 A2 939 939        
11 A2 138 138        
12 B1 3194 3194        
13 B1 1509 1509        
14 B1 971 971        
15 B1 150 150        
16 B2 3209 3209        
17 B2 3099 3099        
18 B2 1513 1513        
19 B2 1359 1359        
20 B2 897 897        
21 B2 607 607        

Unscaled Zero Point Vibrational Energy (zpe) 16657.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16657.5 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/6-31+G**
ABC
0.37095 0.23110 0.15055

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.480
C2 0.000 1.449 -0.829
C3 0.000 -1.449 -0.829
H4 0.000 2.388 -0.278
H5 0.000 -2.388 -0.278
H6 0.892 1.395 -1.452
H7 -0.892 1.395 -1.452
H8 -0.892 -1.395 -1.452
H9 0.892 -1.395 -1.452

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.95291.95292.50532.50532.54392.54392.54392.5439
C21.95292.89831.08883.87661.08911.08913.04483.0448
C31.95292.89833.87661.08883.04483.04481.08911.0891
H42.50531.08883.87664.77601.77761.77764.05994.0599
H52.50533.87661.08884.77604.05994.05991.77761.7776
H62.54391.08913.04481.77764.05991.78433.31142.7895
H72.54391.08913.04481.77764.05991.78432.78953.3114
H82.54393.04481.08914.05991.77763.31142.78951.7843
H92.54393.04481.08914.05991.77762.78953.31141.7843

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.484 Se1 C2 H6 110.240
Se1 C2 H7 110.240 Se1 C3 H5 107.484
Se1 C3 H8 110.240 Se1 C3 H9 110.240
C2 Se1 C3 95.815 H4 C2 H6 109.414
H4 C2 H7 109.414 H5 C3 H8 109.414
H5 C3 H9 109.414 H6 C2 H7 110.003
H8 C3 H9 110.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability