return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3SeCH3 (dimethylselenide)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-2477.271153
Energy at 298.15K-2477.275235
HF Energy-2476.799402
Nuclear repulsion energy185.638838
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 CCSD(T)=FULL/6-31G*
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 3178 3085        
2 A1 3074 2984        
3 A1 1529 1484        
4 A1 1378 1338        
5 A1 1010 981        
6 A1 585 568        
7 A1 221 214        
8 A2 3176 3083        
9 A2 1510 1466        
10 A2 912 886        
11 A2 156 152        
12 B1 3171 3079        
13 B1 1523 1478        
14 B1 949 922        
15 B1 156 151        
16 B2 3178 3085        
17 B2 3077 2986        
18 B2 1523 1478        
19 B2 1353 1313        
20 B2 888 862        
21 B2 605 587        

Unscaled Zero Point Vibrational Energy (zpe) 16576.6 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 16090.9 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 CCSD(T)=FULL/6-31G*
ABC
0.37268 0.22795 0.14963

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.478
C2 0.000 1.459 -0.827
C3 0.000 -1.459 -0.827
H4 0.000 2.398 -0.265
H5 0.000 -2.398 -0.265
H6 0.900 1.407 -1.448
H7 -0.900 1.407 -1.448
H8 -0.900 -1.407 -1.448
H9 0.900 -1.407 -1.448

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.95801.95802.51052.51052.54882.54882.54882.5488
C21.95802.91901.09423.89841.09401.09403.06743.0674
C31.95802.91903.89841.09423.06743.06741.09401.0940
H42.51051.09423.89844.79611.78641.78644.08474.0847
H52.51053.89841.09424.79614.08474.08471.78641.7864
H62.54881.09403.06741.78644.08471.79923.33952.8133
H72.54881.09403.06741.78644.08471.79922.81333.3395
H82.54883.06741.09404.08471.78643.33952.81331.7992
H92.54883.06741.09404.08471.78642.81333.33951.7992

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.258 Se1 C2 H6 110.001
Se1 C2 H7 110.001 Se1 C3 H5 107.258
Se1 C3 H8 110.001 Se1 C3 H9 110.001
C2 Se1 C3 96.385 H4 C2 H6 109.445
H4 C2 H7 109.445 H5 C3 H8 109.445
H5 C3 H9 109.445 H6 C2 H7 110.624
H8 C3 H9 110.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability