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All results from a given calculation for CH3SCH3 (Dimethyl sulfide)

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-477.194717
Energy at 298.15K 
HF Energy-476.734497
Nuclear repulsion energy110.540981
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/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 3168 3047        
2 A1 3062 2944        
3 A1 1535 1476        
4 A1 1436 1381        
5 A1 1090 1048        
6 A1 724 696        
7 A1 277 266        
8 A2 3151 3030        
9 A2 1507 1450        
10 A2 998 959        
11 A2 184 177        
12 B1 3145 3024        
13 B1 1518 1460        
14 B1 1034 995        
15 B1 189 182        
16 B2 3169 3048        
17 B2 3065 2947        
18 B2 1527 1468        
19 B2 1411 1357        
20 B2 952 916        
21 B2 779 749        

Unscaled Zero Point Vibrational Energy (zpe) 16960.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 16309.3 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/6-31G*
ABC
0.58279 0.25343 0.18943

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.668
C2 0.000 1.373 -0.517
C3 0.000 -1.373 -0.517
H4 0.000 2.306 0.056
H5 0.000 -2.306 0.056
H6 0.895 1.350 -1.150
H7 -0.895 1.350 -1.150
H8 -0.895 -1.350 -1.150
H9 0.895 -1.350 -1.150

Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S11.81331.81332.38642.38642.43482.43482.43482.4348
C21.81332.74541.09513.72341.09641.09642.93502.9350
C31.81332.74543.72341.09512.93502.93501.09641.0964
H42.38641.09513.72344.61291.78011.78013.95253.9525
H52.38643.72341.09514.61293.95253.95251.78011.7801
H62.43481.09642.93501.78013.95251.78953.23902.6997
H72.43481.09642.93501.78013.95251.78952.69973.2390
H82.43482.93501.09643.95251.78013.23902.69971.7895
H92.43482.93501.09643.95251.78012.69973.23901.7895

picture of Dimethyl sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H4 107.702 S1 C2 H6 111.201
S1 C2 H7 111.201 S1 C3 H5 107.702
S1 C3 H8 111.201 S1 C3 H9 111.201
C2 S1 C3 98.404 H4 C2 H6 108.635
H4 C2 H7 108.635 H5 C3 H8 108.635
H5 C3 H9 108.635 H6 C2 H7 109.384
H8 C3 H9 109.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability