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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-44.953168
Energy at 298.15K-44.959445
Nuclear repulsion energy89.753283
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/CEP-121G*
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 3200 3049 8.91      
2 A 3188 3037 0.49      
3 A 3074 2929 5.21      
4 A 1513 1442 10.41      
5 A 1493 1422 9.59      
6 A 1402 1336 0.24      
7 A 1010 962 0.70      
8 A 1006 959 3.26      
9 A 736 702 0.05      
10 A 509 485 0.26      
11 A 272 259 0.24      
12 A 195 185 1.38      
13 A 162 154 1.69      
14 A 63 60 2.13      
15 B 3200 3049 4.17      
16 B 3188 3037 8.63      
17 B 3074 2929 41.30      
18 B 1512 1440 11.67      
19 B 1493 1422 12.59      
20 B 1405 1339 5.30      
21 B 1009 962 0.72      
22 B 1001 954 14.76      
23 B 735 700 1.43      
24 B 505 482 15.61      
25 B 278 265 0.95      
26 B 188 180 0.97      
27 B 92 88 3.85      

Unscaled Zero Point Vibrational Energy (zpe) 17751.3 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 16913.4 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/CEP-121G*
ABC
0.14494 0.04620 0.04603

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.102
S2 0.000 1.658 -0.153
S3 0.000 -1.658 -0.153
C4 1.753 1.696 -0.669
C5 -1.753 -1.696 -0.669
H6 1.870 2.559 -1.332
H7 -1.870 -2.559 -1.332
H8 2.403 1.806 0.202
H9 2.001 0.782 -1.214
H10 -2.403 -1.806 0.202
H11 -2.001 -0.782 -1.214

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.07902.07903.01403.01403.99553.99553.13813.15883.13813.1588
S22.07903.31511.82793.81902.38674.76052.43372.42804.23083.3288
S32.07903.31513.81901.82794.76052.38674.23083.32882.43372.4280
C43.01401.82793.81904.87841.09445.62731.09201.09255.50444.5310
C53.01403.81901.82794.87845.62731.09445.50444.53101.09201.0925
H63.99552.38674.76051.09445.62736.33821.78941.78546.29785.1143
H73.99554.76052.38675.62731.09446.33826.29785.11431.78941.7854
H83.13812.43374.23081.09205.50441.78946.29781.79346.01265.3009
H93.15882.42803.32881.09254.53101.78545.11431.79345.30094.2964
H103.13814.23082.43375.50441.09206.29781.78946.01265.30091.7934
H113.15883.32882.42804.53101.09255.11431.78545.30094.29641.7934

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 100.771 S1 S3 C5 100.771
S2 S1 S3 105.744 S2 C4 H6 106.817
S2 C4 H8 110.369 S2 C4 H9 109.915
S3 C5 H7 106.817 S3 C5 H10 110.369
S3 C5 H11 109.915 H6 C4 H8 109.858
H6 C4 H9 109.450 H7 C5 H10 109.858
H7 C5 H11 109.450 H8 C4 H9 110.362
H10 C5 H11 110.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability