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: MP4/aug-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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-2479.559995
Energy at 298.15K-2479.564018
HF Energy-2479.042291
Nuclear repulsion energy184.897839
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 MP4/6-31G*
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 3186 3112        
2 A1 3077 3006        
3 A1 1531 1496        
4 A1 1377 1345        
5 A1 1009 986        
6 A1 584 570        
7 A1 218 213        
8 A2 3184 3110        
9 A2 1512 1477        
10 A2 912 891        
11 A2 156 152        
12 B1 3179 3105        
13 B1 1524 1489        
14 B1 950 928        
15 B1 155 151        
16 B2 3186 3113        
17 B2 3080 3009        
18 B2 1525 1490        
19 B2 1351 1320        
20 B2 888 868        
21 B2 603 589        

Unscaled Zero Point Vibrational Energy (zpe) 16593.5 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 16210.2 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 MP4/aug-cc-pVDZ
ABC
0.36358 0.22915 0.14876

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.485
C2 0.000 1.454 -0.837
C3 0.000 -1.454 -0.837
H4 0.000 2.408 -0.284
H5 0.000 -2.408 -0.284
H6 0.905 1.395 -1.464
H7 -0.905 1.395 -1.464
H8 -0.905 -1.395 -1.464
H9 0.905 -1.395 -1.464

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96511.96512.52732.52732.56212.56212.56212.5621
C21.96512.90781.10253.90081.10291.10293.05453.0545
C31.96512.90783.90081.10253.05453.05451.10291.1029
H42.52731.10253.90084.81501.79941.79944.08324.0832
H52.52733.90081.10254.81504.08324.08321.79941.7994
H62.56211.10293.05451.79944.08321.81103.32642.7902
H72.56211.10293.05451.79944.08321.81102.79023.3264
H82.56213.05451.10294.08321.79943.32642.79021.8110
H92.56213.05451.10294.08321.79942.79023.32641.8110

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.597 Se1 C2 H6 110.057
Se1 C2 H7 110.057 Se1 C3 H5 107.597
Se1 C3 H8 110.057 Se1 C3 H9 110.057
C2 Se1 C3 95.440 H4 C2 H6 109.352
H4 C2 H7 109.352 H5 C3 H8 109.352
H5 C3 H9 109.352 H6 C2 H7 110.376
H8 C3 H9 110.376
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability