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: QCISD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-2479.526549
Energy at 298.15K-2479.530609
HF Energy-2479.035659
Nuclear repulsion energy185.120873
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 QCISD(T)/cc-pVDZ
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 3161 3013        
2 A1 3049 2906        
3 A1 1472 1403        
4 A1 1323 1261        
5 A1 973 927        
6 A1 598 570        
7 A1 213 203        
8 A2 3155 3007        
9 A2 1451 1383        
10 A2 896 854        
11 A2 152 145        
12 B1 3149 3002        
13 B1 1460 1391        
14 B1 927 883        
15 B1 152 145        
16 B2 3162 3014        
17 B2 3053 2909        
18 B2 1465 1397        
19 B2 1298 1237        
20 B2 855 815        
21 B2 616 587        

Unscaled Zero Point Vibrational Energy (zpe) 16289.1 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 15525.1 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 QCISD(T)/cc-pVDZ
ABC
0.36699 0.22870 0.14913

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.482
C2 0.000 1.455 -0.832
C3 0.000 -1.455 -0.832
H4 0.000 2.406 -0.272
H5 0.000 -2.406 -0.272
H6 0.905 1.405 -1.463
H7 -0.905 1.405 -1.463
H8 -0.905 -1.405 -1.463
H9 0.905 -1.405 -1.463

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96021.96022.52112.52112.56482.56482.56482.5648
C21.96022.90911.10433.90101.10461.10463.06543.0654
C31.96022.90913.90101.10433.06543.06541.10461.1046
H42.52111.10433.90104.81191.80031.80034.09464.0946
H52.52113.90101.10434.81194.09464.09461.80031.8003
H62.56481.10463.06541.80034.09461.81063.34342.8107
H72.56481.10463.06541.80034.09461.81062.81073.3434
H82.56483.06541.10464.09461.80033.34342.81071.8106
H92.56483.06541.10464.09461.80032.81073.34341.8106

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.390 Se1 C2 H6 110.483
Se1 C2 H7 110.483 Se1 C3 H5 107.390
Se1 C3 H8 110.483 Se1 C3 H9 110.483
C2 Se1 C3 95.807 H4 C2 H6 109.174
H4 C2 H7 109.174 H5 C3 H8 109.174
H5 C3 H9 109.174 H6 C2 H7 110.077
H8 C3 H9 110.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability