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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-2479.626588
Energy at 298.15K-2479.630654
HF Energy-2479.088598
Nuclear repulsion energy186.723235
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 MP2/TZVP
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 3217 3049 8.56      
2 A1 3101 2939 24.61      
3 A1 1503 1424 0.38      
4 A1 1366 1294 4.62      
5 A1 1001 949 17.61      
6 A1 613 581 0.25      
7 A1 213 202 0.00      
8 A2 3213 3046 0.00      
9 A2 1473 1396 0.00      
10 A2 916 868 0.00      
11 A2 121 114 0.00      
12 B1 3207 3040 16.81      
13 B1 1483 1406 11.83      
14 B1 952 902 10.11      
15 B1 155 147 0.42      
16 B2 3218 3050 2.85      
17 B2 3105 2943 21.35      
18 B2 1494 1417 14.34      
19 B2 1341 1271 9.37      
20 B2 882 836 0.00      
21 B2 631 598 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 16600.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 15736.0 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 MP2/TZVP
ABC
0.37406 0.23195 0.15144

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.477
C2 0.000 1.446 -0.826
C3 0.000 -1.446 -0.826
H4 0.000 2.380 -0.270
H5 0.000 -2.380 -0.270
H6 0.893 1.395 -1.444
H7 -0.893 1.395 -1.444
H8 -0.893 -1.395 -1.444
H9 0.893 -1.395 -1.444

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.94701.94702.49482.49482.53702.53702.53702.5370
C21.94702.89251.08733.86681.08721.08723.04163.0416
C31.94702.89253.86681.08733.04163.04161.08721.0872
H42.49481.08733.86684.76071.77431.77434.05334.0533
H52.49483.86681.08734.76074.05334.05331.77431.7743
H62.53701.08723.04161.77434.05331.78573.31232.7898
H72.53701.08723.04161.77434.05331.78572.78983.3123
H82.53703.04161.08724.05331.77433.31232.78981.7857
H92.53703.04161.08724.05331.77432.78983.31231.7857

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.187 Se1 C2 H6 110.219
Se1 C2 H7 110.219 Se1 C3 H5 107.187
Se1 C3 H8 110.219 Se1 C3 H9 110.219
C2 Se1 C3 95.940 H4 C2 H6 109.367
H4 C2 H7 109.367 H5 C3 H8 109.367
H5 C3 H9 109.367 H6 C2 H7 110.417
H8 C3 H9 110.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability