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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-2477.217920
Energy at 298.15K-2477.222023
HF Energy-2476.799478
Nuclear repulsion energy185.473732
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 3191 3039 10.48      
2 A1 3088 2941 20.98      
3 A1 1536 1463 0.15      
4 A1 1385 1319 3.45      
5 A1 1017 969 20.79      
6 A1 588 560 0.41      
7 A1 221 210 0.05      
8 A2 3191 3039 0.00      
9 A2 1517 1445 0.00      
10 A2 918 874 0.00      
11 A2 157 150 0.00      
12 B1 3187 3035 20.33      
13 B1 1529 1456 12.15      
14 B1 955 909 10.94      
15 B1 161 153 0.31      
16 B2 3191 3039 3.99      
17 B2 3091 2944 22.19      
18 B2 1529 1456 14.15      
19 B2 1361 1296 11.02      
20 B2 895 852 0.38      
21 B2 608 579 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 16658.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15864.0 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 QCISD/6-31G*
ABC
0.37346 0.22682 0.14925

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 1.464 -0.827
C3 0.000 -1.464 -0.827
H4 0.000 2.400 -0.262
H5 0.000 -2.400 -0.262
H6 0.899 1.412 -1.446
H7 -0.899 1.412 -1.446
H8 -0.899 -1.412 -1.446
H9 0.899 -1.412 -1.446

Atom - Atom Distances (Å)
  Se1 C2 C3 H4 H5 H6 H7 H8 H9
Se11.96021.96022.51142.51142.55022.55022.55022.5502
C21.96022.92721.09343.90471.09311.09313.07633.0763
C31.96022.92723.90471.09343.07633.07631.09311.0931
H42.51141.09343.90474.80021.78501.78504.09214.0921
H52.51143.90471.09344.80024.09214.09211.78501.7850
H62.55021.09313.07631.78504.09211.79793.34842.8247
H72.55021.09313.07631.78504.09211.79792.82473.3484
H82.55023.07631.09314.09211.78503.34842.82471.7979
H92.55023.07631.09314.09211.78502.82473.34841.7979

picture of dimethylselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 C2 H4 107.225 Se1 C2 H6 110.011
Se1 C2 H7 110.011 Se1 C3 H5 107.225
Se1 C3 H8 110.011 Se1 C3 H9 110.011
C2 Se1 C3 96.604 H4 C2 H6 109.441
H4 C2 H7 109.441 H5 C3 H8 109.441
H5 C3 H9 109.441 H6 C2 H7 110.645
H8 C3 H9 110.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability