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All results from a given calculation for CH3SeCH3 (dimethylselenide)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-2477.267666
Energy at 298.15K-2477.271786
HF Energy-2476.810781
Nuclear repulsion energy185.834985
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/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 3234 3045 11.81      
2 A1 3125 2942 22.22      
3 A1 1544 1453 0.00      
4 A1 1390 1309 5.82      
5 A1 1017 957 18.38      
6 A1 592 557 0.36      
7 A1 221 208 0.02      
8 A2 3234 3044 0.00      
9 A2 1523 1433 0.00      
10 A2 924 870 0.00      
11 A2 155 146 0.00      
12 B1 3229 3040 22.77      
13 B1 1535 1445 8.68      
14 B1 961 904 8.90      
15 B1 162 152 0.27      
16 B2 3235 3045 4.61      
17 B2 3127 2944 23.85      
18 B2 1537 1447 11.94      
19 B2 1364 1284 16.59      
20 B2 894 842 0.20      
21 B2 611 575 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 16806.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 15821.5 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/6-31G**
ABC
0.37441 0.22774 0.14971

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.477
C2 0.000 1.461 -0.826
C3 0.000 -1.461 -0.826
H4 0.000 2.392 -0.264
H5 0.000 -2.392 -0.264
H6 0.894 1.410 -1.443
H7 -0.894 1.410 -1.443
H8 -0.894 -1.410 -1.443
H9 0.894 -1.410 -1.443

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.95791.95792.50452.50452.54442.54442.54442.5444
C21.95792.92241.08753.89431.08741.08743.07013.0701
C31.95792.92243.89431.08753.07013.07011.08741.0874
H42.50451.08753.89434.78461.77561.77564.08034.0803
H52.50453.89431.08754.78464.08034.08031.77561.7756
H62.54441.08743.07011.77564.08031.78843.33992.8207
H72.54441.08743.07011.77564.08031.78842.82073.3399
H82.54443.07011.08744.08031.77563.33992.82071.7884
H92.54443.07011.08744.08031.77562.82073.33991.7884

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.160 Se1 C2 H6 110.030
Se1 C2 H7 110.030 Se1 C3 H5 107.160
Se1 C3 H8 110.030 Se1 C3 H9 110.030
C2 Se1 C3 96.543 H4 C2 H6 109.452
H4 C2 H7 109.452 H5 C3 H8 109.452
H5 C3 H9 109.452 H6 C2 H7 110.646
H8 C3 H9 110.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability