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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: MP3=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/3-21G
 hartrees
Energy at 0K-2467.551805
Energy at 298.15K-2467.555897
HF Energy-2467.281821
Nuclear repulsion energy183.050655
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 MP3=FULL/3-21G
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 3186 9.69      
2 A1 3099 3099 18.40      
3 A1 1572 1572 1.13      
4 A1 1433 1433 2.02      
5 A1 1029 1029 25.53      
6 A1 591 591 0.12      
7 A1 211 211 0.02      
8 A2 3186 3186 0.00      
9 A2 1550 1550 0.00      
10 A2 948 948 0.00      
11 A2 151 151 0.00      
12 B1 3183 3183 25.98      
13 B1 1558 1558 21.06      
14 B1 973 973 14.10      
15 B1 139 139 0.30      
16 B2 3186 3186 4.09      
17 B2 3102 3102 19.43      
18 B2 1564 1564 19.62      
19 B2 1411 1411 4.36      
20 B2 915 915 0.55      
21 B2 609 609 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 16797.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16797.0 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 MP3=FULL/3-21G
ABC
0.35859 0.22252 0.14494

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.489
C2 0.000 1.479 -0.846
C3 0.000 -1.479 -0.846
H4 0.000 2.419 -0.289
H5 0.000 -2.419 -0.289
H6 0.895 1.428 -1.469
H7 -0.895 1.428 -1.469
H8 -0.895 -1.428 -1.469
H9 0.895 -1.428 -1.469

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.99251.99252.54082.54082.58332.58332.58332.5833
C21.99252.95851.09263.93781.09201.09203.10483.1048
C31.99252.95853.93781.09263.10483.10481.09201.0920
H42.54081.09263.93784.83781.78261.78264.12214.1221
H52.54083.93781.09264.83784.12214.12211.78261.7826
H62.58331.09203.10481.78264.12211.79053.37032.8554
H72.58331.09203.10481.78264.12211.79052.85543.3703
H82.58333.10481.09204.12211.78263.37032.85541.7905
H92.58333.10481.09204.12211.78262.85543.37031.7905

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.257 Se1 C2 H6 110.319
Se1 C2 H7 110.319 Se1 C3 H5 107.257
Se1 C3 H8 110.319 Se1 C3 H9 110.319
C2 Se1 C3 95.872 H4 C2 H6 109.374
H4 C2 H7 109.374 H5 C3 H8 109.374
H5 C3 H9 109.374 H6 C2 H7 110.142
H8 C3 H9 110.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability