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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: CCSD(T)/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)/6-31G*
 hartrees
Energy at 0K-2477.228722
Energy at 298.15K-2477.232787
HF Energy-2476.799235
Nuclear repulsion energy185.168476
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)/6-31G*
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 3058        
2 A1 3073 2957        
3 A1 1529 1471        
4 A1 1375 1323        
5 A1 1008 970        
6 A1 580 558        
7 A1 219 211        
8 A2 3176 3056        
9 A2 1510 1453        
10 A2 911 876        
11 A2 155 149        
12 B1 3171 3051        
13 B1 1522 1465        
14 B1 948 912        
15 B1 154 148        
16 B2 3178 3058        
17 B2 3076 2960        
18 B2 1523 1465        
19 B2 1349 1298        
20 B2 887 853        
21 B2 599 577        

Unscaled Zero Point Vibrational Energy (zpe) 16560.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15933.1 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)/6-31G*
ABC
0.37018 0.22695 0.14880

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.480
C2 0.000 1.463 -0.831
C3 0.000 -1.463 -0.831
H4 0.000 2.402 -0.268
H5 0.000 -2.402 -0.268
H6 0.900 1.409 -1.451
H7 -0.900 1.409 -1.451
H8 -0.900 -1.409 -1.451
H9 0.900 -1.409 -1.451

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96431.96432.51592.51592.55372.55372.55372.5537
C21.96432.92651.09453.90611.09431.09433.07273.0727
C31.96432.92653.90611.09453.07273.07271.09431.0943
H42.51591.09453.90614.80431.78771.78774.09024.0902
H52.51593.90611.09454.80434.09024.09021.78771.7877
H62.55371.09433.07271.78774.09021.79993.34302.8170
H72.55371.09433.07271.78774.09021.79992.81703.3430
H82.55373.07271.09434.09021.78773.34302.81701.7999
H92.55373.07271.09434.09021.78772.81703.34301.7999

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.226 Se1 C2 H6 109.927
Se1 C2 H7 109.927 Se1 C3 H5 107.226
Se1 C3 H8 109.927 Se1 C3 H9 109.927
C2 Se1 C3 96.306 H4 C2 H6 109.522
H4 C2 H7 109.522 H5 C3 H8 109.522
H5 C3 H9 109.522 H6 C2 H7 110.651
H8 C3 H9 110.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability