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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-2479.491092
Energy at 298.15K-2479.495160
HF Energy-2479.031827
Nuclear repulsion energy185.108113
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)/6-311G*
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 3138 3021        
2 A1 3037 2923        
3 A1 1505 1449        
4 A1 1362 1311        
5 A1 995 958        
6 A1 589 567        
7 A1 214 206        
8 A2 3135 3017        
9 A2 1487 1431        
10 A2 916 881        
11 A2 149 144        
12 B1 3129 3012        
13 B1 1497 1441        
14 B1 946 911        
15 B1 154 148        
16 B2 3139 3021        
17 B2 3040 2926        
18 B2 1498 1442        
19 B2 1339 1289        
20 B2 877 845        
21 B2 607 584        

Unscaled Zero Point Vibrational Energy (zpe) 16376.4 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 15763.9 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)/6-311G*
ABC
0.36714 0.22807 0.14874

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.482
C2 0.000 1.459 -0.834
C3 0.000 -1.459 -0.834
H4 0.000 2.401 -0.278
H5 0.000 -2.401 -0.278
H6 0.898 1.406 -1.457
H7 -0.898 1.406 -1.457
H8 -0.898 -1.406 -1.457
H9 0.898 -1.406 -1.457

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96481.96482.51902.51902.55832.55832.55832.5583
C21.96482.91751.09433.90011.09421.09423.06623.0662
C31.96482.91753.90011.09433.06623.06621.09421.0942
H42.51901.09433.90014.80301.78531.78534.08584.0858
H52.51903.90011.09434.80304.08584.08581.78531.7853
H62.55831.09423.06621.78534.08581.79543.33632.8121
H72.55831.09423.06621.78534.08581.79542.81213.3363
H82.55833.06621.09424.08581.78533.33632.81211.7954
H92.55833.06621.09424.08581.78532.81213.33631.7954

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.419 Se1 C2 H6 110.236
Se1 C2 H7 110.236 Se1 C3 H5 107.419
Se1 C3 H8 110.236 Se1 C3 H9 110.236
C2 Se1 C3 95.882 H4 C2 H6 109.322
H4 C2 H7 109.322 H5 C3 H8 109.322
H5 C3 H9 109.322 H6 C2 H7 110.249
H8 C3 H9 110.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability