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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-2477.246926
Energy at 298.15K-2477.251060
HF Energy-2476.830687
Nuclear repulsion energy186.793270
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 MP2/6-31+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 3248 3055 7.64      
2 A1 3126 2941 25.78      
3 A1 1528 1437 0.42      
4 A1 1391 1308 4.31      
5 A1 1027 966 17.91      
6 A1 613 576 0.26      
7 A1 214 201 0.00      
8 A2 3241 3049 0.00      
9 A2 1506 1417 0.00      
10 A2 949 893 0.00      
11 A2 146 137 0.00      
12 B1 3234 3042 11.94      
13 B1 1517 1427 13.64      
14 B1 982 924 8.92      
15 B1 163 153 0.27      
16 B2 3249 3056 3.11      
17 B2 3131 2945 21.82      
18 B2 1520 1430 15.59      
19 B2 1365 1284 8.87      
20 B2 908 854 0.01      
21 B2 624 587 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 16840.9 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 15840.6 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 MP2/6-31+G**
ABC
0.37323 0.23273 0.15160

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.478
C2 0.000 1.444 -0.826
C3 0.000 -1.444 -0.826
H4 0.000 2.382 -0.276
H5 0.000 -2.382 -0.276
H6 0.891 1.390 -1.448
H7 -0.891 1.390 -1.448
H8 -0.891 -1.390 -1.448
H9 0.891 -1.390 -1.448

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.94581.94582.49822.49822.53692.53692.53692.5369
C21.94582.88721.08773.86481.08801.08803.03443.0344
C31.94582.88723.86481.08773.03443.03441.08801.0880
H42.49821.08773.86484.76341.77571.77574.04854.0485
H52.49823.86481.08774.76344.04854.04851.77571.7757
H62.53691.08803.03441.77574.04851.78233.30152.7790
H72.53691.08803.03441.77574.04851.78232.77903.3015
H82.53693.03441.08804.04851.77573.30152.77901.7823
H92.53693.03441.08804.04851.77572.77903.30151.7823

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.485 Se1 C2 H6 110.258
Se1 C2 H7 110.258 Se1 C3 H5 107.485
Se1 C3 H8 110.258 Se1 C3 H9 110.258
C2 Se1 C3 95.792 H4 C2 H6 109.401
H4 C2 H7 109.401 H5 C3 H8 109.401
H5 C3 H9 109.401 H6 C2 H7 109.994
H8 C3 H9 109.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability