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All results from a given calculation for CH3SSSCH3 (dimethyl trisulfide)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-1272.445039
Energy at 298.15K-1272.451341
Nuclear repulsion energy364.978806
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 MP2/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3246 3053 5.67      
2 A 3235 3043 0.07      
3 A 3127 2941 3.49      
4 A 1516 1426 7.73      
5 A 1491 1403 9.31      
6 A 1417 1333 0.15      
7 A 1020 960 0.11      
8 A 1017 957 2.49      
9 A 748 704 0.17      
10 A 502 472 0.33      
11 A 272 256 0.39      
12 A 197 185 1.36      
13 A 161 152 1.30      
14 A 64 60 2.13      
15 B 3246 3053 2.33      
16 B 3235 3043 4.85      
17 B 3126 2941 32.35      
18 B 1514 1424 14.04      
19 B 1492 1403 9.12      
20 B 1420 1335 4.04      
21 B 1018 957 2.15      
22 B 1013 952 11.12      
23 B 747 703 0.89      
24 B 501 471 15.11      
25 B 280 263 1.11      
26 B 188 177 0.74      
27 B 95 89 3.49      

Unscaled Zero Point Vibrational Energy (zpe) 17942.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 16876.7 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 MP2/6-31+G**
ABC
0.15096 0.04597 0.04562

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.075
S2 0.000 1.655 -0.158
S3 0.000 -1.655 -0.158
C4 1.743 1.739 -0.637
C5 -1.743 -1.739 -0.637
H6 1.850 2.607 -1.287
H7 -1.850 -2.607 -1.287
H8 2.381 1.860 0.235
H9 2.030 0.847 -1.190
H10 -2.381 -1.860 0.235
H11 -2.030 -0.847 -1.190

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.06402.06402.99912.99913.97483.97483.13613.15743.13613.1574
S22.06403.31061.80983.84582.36734.78202.42192.41674.26413.3835
S32.06403.31063.84581.80984.78202.36734.26413.38352.42192.4167
C42.99911.80983.84584.92471.08955.67681.08741.08805.54304.6078
C52.99913.84581.80984.92475.67681.08955.54304.60781.08741.0880
H63.97482.36734.78201.08955.67686.39441.77621.77216.33875.1962
H73.97484.78202.36735.67681.08956.39446.33875.19621.77621.7721
H83.13612.42194.26411.08745.54301.77626.33871.78346.04315.3683
H93.15742.41673.38351.08804.60781.77215.19621.78345.36834.3996
H103.13614.26412.42195.54301.08746.33871.77626.04315.36831.7834
H113.15743.38352.41674.60781.08805.19621.77215.36834.39961.7834

picture of dimethyl trisulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 C4 101.263 S1 S3 C5 101.263
S2 S1 S3 106.644 S2 C4 H6 106.831
S2 C4 H8 110.958 S2 C4 H9 110.530
S3 C5 H7 106.831 S3 C5 H10 110.958
S3 C5 H11 110.530 H6 C4 H8 109.365
H6 C4 H9 108.943 H7 C5 H10 109.365
H7 C5 H11 108.943 H8 C4 H9 110.131
H10 C5 H11 110.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability