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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-1272.812053
Energy at 298.15K-1272.818322
Nuclear repulsion energy368.256529
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/aug-cc-pVTZ
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 3189 3039 2.15      
2 A 3174 3025 0.00      
3 A 3071 2926 4.24      
4 A 1498 1427 6.31      
5 A 1477 1408 8.22      
6 A 1348 1284 0.25      
7 A 989 942 0.64      
8 A 988 942 1.44      
9 A 730 696 0.12      
10 A 510 486 0.17      
11 A 274 261 0.07      
12 A 192 183 0.94      
13 A 158 151 1.36      
14 A 62 60 1.71      
15 B 3189 3039 1.83      
16 B 3174 3024 2.22      
17 B 3071 2926 26.37      
18 B 1496 1426 8.64      
19 B 1476 1407 8.26      
20 B 1350 1287 6.05      
21 B 991 944 0.74      
22 B 981 935 11.22      
23 B 728 694 0.86      
24 B 499 476 14.07      
25 B 276 263 0.71      
26 B 186 177 0.52      
27 B 95 91 4.04      

Unscaled Zero Point Vibrational Energy (zpe) 17586.3 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 16758.0 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 MP2/aug-cc-pVTZ
ABC
0.14465 0.04811 0.04798

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.109
S2 0.000 1.630 -0.144
S3 0.000 -1.630 -0.144
C4 1.726 1.630 -0.690
C5 -1.726 -1.630 -0.690
H6 1.832 2.458 -1.390
H7 -1.832 -2.458 -1.390
H8 2.388 1.771 0.160
H9 1.942 0.692 -1.197
H10 -2.388 -1.771 0.160
H11 -1.942 -0.692 -1.197

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.05562.05562.97852.97853.95523.95523.12113.09333.12113.0933
S22.05563.25931.80993.72872.36544.64972.41142.39974.16683.2050
S32.05563.25933.72871.80994.64972.36544.16683.20502.41142.3997
C42.97851.80993.72874.74791.08955.46471.08661.08805.40524.3707
C52.97853.72871.80994.74795.46471.08955.40524.37071.08661.0880
H63.95522.36544.64971.08955.46476.13161.78411.77976.17254.9199
H73.95524.64972.36545.46471.08956.13166.17254.91991.78411.7797
H83.12112.41144.16681.08665.40521.78416.17251.79035.94665.1633
H93.09332.39973.20501.08804.37071.77974.91991.79035.16334.1233
H103.12114.16682.41145.40521.08666.17251.78415.94665.16331.7903
H113.09333.20502.39974.37071.08804.91991.77975.16334.12331.7903

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 100.610 S1 S3 C5 100.610
S2 S1 S3 104.891 S2 C4 H6 106.685
S2 C4 H8 110.201 S2 C4 H9 109.259
S3 C5 H7 106.685 S3 C5 H10 110.201
S3 C5 H11 109.259 H6 C4 H8 110.139
H6 C4 H9 109.641 H7 C5 H10 110.139
H7 C5 H11 109.641 H8 C4 H9 110.823
H10 C5 H11 110.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability