return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-1266.409886
Energy at 298.15K-1266.416179
Nuclear repulsion energy365.304391
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 CCD/3-21G*
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 3145 3009 6.50      
2 A 3129 2993 0.10      
3 A 3051 2919 3.44      
4 A 1565 1496 9.43      
5 A 1547 1480 9.13      
6 A 1442 1379 0.01      
7 A 1043 998 0.03      
8 A 1040 995 5.46      
9 A 701 670 0.03      
10 A 495 473 0.38      
11 A 283 271 0.48      
12 A 194 185 1.64      
13 A 163 156 1.15      
14 A 65 62 2.32      
15 B 3145 3008 4.26      
16 B 3129 2993 5.97      
17 B 3051 2919 22.94      
18 B 1563 1495 11.50      
19 B 1546 1479 11.28      
20 B 1445 1382 1.69      
21 B 1042 996 4.18      
22 B 1037 992 16.16      
23 B 700 669 1.16      
24 B 492 471 8.54      
25 B 286 274 0.94      
26 B 185 177 0.66      
27 B 100 96 3.72      

Unscaled Zero Point Vibrational Energy (zpe) 17792.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17018.2 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 CCD/3-21G*
ABC
0.14474 0.04691 0.04683

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.103
S2 0.000 1.637 -0.148
S3 0.000 -1.637 -0.148
C4 1.752 1.677 -0.679
C5 -1.752 -1.677 -0.679
H6 1.859 2.522 -1.372
H7 -1.859 -2.522 -1.372
H8 2.412 1.820 0.183
H9 2.004 0.746 -1.199
H10 -2.412 -1.820 0.183
H11 -2.004 -0.746 -1.199

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.06032.06033.00973.00973.99263.99263.15833.14233.15833.1423
S22.06033.27451.83153.78632.39534.71722.44122.43264.22823.2865
S32.06033.27453.78631.83154.71722.39534.22823.28652.44122.4326
C43.00971.83153.78634.85061.09785.58121.09481.09605.50544.5000
C53.00973.78631.83154.85065.58121.09785.50544.50001.09481.0960
H63.99262.39534.71721.09785.58126.26601.79321.79036.28565.0627
H73.99264.71722.39535.58121.09786.26606.28565.06271.79321.7903
H83.15832.44124.22821.09485.50541.79326.28561.79756.04275.2909
H93.14232.43263.28651.09604.50001.79035.06271.79755.29094.2768
H103.15834.22822.44125.50541.09486.28561.79326.04275.29091.7975
H113.14233.28652.43264.50001.09605.06271.79035.29094.27681.7975

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 101.147 S1 S3 C5 101.147
S2 S1 S3 105.250 S2 C4 H6 107.034
S2 C4 H8 110.529 S2 C4 H9 109.834
S3 C5 H7 107.034 S3 C5 H10 110.529
S3 C5 H11 109.834 H6 C4 H8 109.733
H6 C4 H9 109.384 H7 C5 H10 109.733
H7 C5 H11 109.384 H8 C4 H9 110.264
H10 C5 H11 110.264
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability