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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP4=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-2479.539537
Energy at 298.15K-2479.543616
HF Energy-2479.035862
Nuclear repulsion energy185.519527
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=FULL/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 3176 3065        
2 A1 3060 2953        
3 A1 1476 1424        
4 A1 1327 1281        
5 A1 975 941        
6 A1 606 584        
7 A1 213 206        
8 A2 3169 3059        
9 A2 1454 1404        
10 A2 898 867        
11 A2 153 148        
12 B1 3163 3053        
13 B1 1464 1412        
14 B1 929 897        
15 B1 155 149        
16 B2 3176 3065        
17 B2 3063 2956        
18 B2 1469 1418        
19 B2 1302 1257        
20 B2 857 827        
21 B2 623 601        

Unscaled Zero Point Vibrational Energy (zpe) 16353.6 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 15782.8 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=FULL/cc-pVDZ
ABC
0.36863 0.22972 0.14981

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.481
C2 0.000 1.451 -0.830
C3 0.000 -1.451 -0.830
H4 0.000 2.402 -0.271
H5 0.000 -2.402 -0.271
H6 0.904 1.403 -1.461
H7 -0.904 1.403 -1.461
H8 -0.904 -1.403 -1.461
H9 0.904 -1.403 -1.461

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.95541.95542.51652.51652.56062.56062.56062.5606
C21.95542.90191.10313.89311.10341.10343.05963.0596
C31.95542.90193.89311.10313.05963.05961.10341.1034
H42.51651.10313.89314.80341.79761.79764.08794.0879
H52.51653.89311.10314.80344.08794.08791.79761.7976
H62.56061.10343.05961.79764.08791.80783.33812.8063
H72.56061.10343.05961.79764.08791.80782.80633.3381
H82.56063.05961.10344.08791.79763.33812.80631.8078
H92.56063.05961.10344.08791.79762.80633.33811.8078

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.434 Se1 C2 H6 110.563
Se1 C2 H7 110.563 Se1 C3 H5 107.434
Se1 C3 H8 110.563 Se1 C3 H9 110.563
C2 Se1 C3 95.811 H4 C2 H6 109.110
H4 C2 H7 109.110 H5 C3 H8 109.110
H5 C3 H9 109.110 H6 C2 H7 110.002
H8 C3 H9 110.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability