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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-2467.793846
Energy at 298.15K-2467.798033
HF Energy-2467.480333
Nuclear repulsion energy184.701006
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 MP2/3-21G*
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 3188 3032 7.86      
2 A1 3092 2941 17.10      
3 A1 1585 1508 0.29      
4 A1 1420 1351 3.31      
5 A1 1036 986 21.14      
6 A1 614 584 0.73      
7 A1 221 210 0.13      
8 A2 3188 3033 0.00      
9 A2 1567 1490 0.00      
10 A2 952 906 0.00      
11 A2 169 161 0.00      
12 B1 3184 3029 17.96      
13 B1 1576 1499 14.81      
14 B1 982 934 13.78      
15 B1 156 149 0.39      
16 B2 3188 3033 2.90      
17 B2 3095 2945 15.76      
18 B2 1578 1502 15.58      
19 B2 1398 1330 8.76      
20 B2 921 876 1.01      
21 B2 635 604 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 16872.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 16050.5 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 MP2/3-21G*
ABC
0.36304 0.22800 0.14805

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.485
C2 0.000 1.461 -0.841
C3 0.000 -1.461 -0.841
H4 0.000 2.402 -0.285
H5 0.000 -2.402 -0.285
H6 0.898 1.397 -1.459
H7 -0.898 1.397 -1.459
H8 -0.898 -1.397 -1.459
H9 0.898 -1.397 -1.459

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.97261.97262.52192.52192.55712.55712.55712.5571
C21.97262.92101.09323.90201.09261.09263.05843.0584
C31.97262.92103.90201.09323.05843.05841.09261.0926
H42.52191.09323.90204.80321.78801.78804.07614.0761
H52.52193.90201.09324.80324.07614.07611.78801.7880
H62.55711.09263.05841.78804.07611.79663.32132.7935
H72.55711.09263.05841.78804.07611.79662.79353.3213
H82.55713.05841.09264.07611.78803.32132.79351.7966
H92.55713.05841.09264.07611.78802.79353.32131.7966

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.184 Se1 C2 H6 109.718
Se1 C2 H7 109.718 Se1 C3 H5 107.184
Se1 C3 H8 109.718 Se1 C3 H9 109.718
C2 Se1 C3 95.533 H4 C2 H6 109.775
H4 C2 H7 109.775 H5 C3 H8 109.775
H5 C3 H9 109.775 H6 C2 H7 110.607
H8 C3 H9 110.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability