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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-1272.473728
Energy at 298.15K-1272.479929
Nuclear repulsion energy362.830148
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3180 3037        
2 A 3167 3024        
3 A 3072 2933        
4 A 1524 1455        
5 A 1503 1435        
6 A 1412 1348        
7 A 1021 975        
8 A 1017 971        
9 A 732 699        
10 A 488 466        
11 A 269 257        
12 A 190 181        
13 A 156 149        
14 A 63 60        
15 B 3180 3036        
16 B 3167 3024        
17 B 3072 2933        
18 B 1523 1454        
19 B 1503 1435        
20 B 1415 1351        
21 B 1020 974        
22 B 1013 968        
23 B 731 698        
24 B 486 464        
25 B 275 263        
26 B 181 173        
27 B 95 91        

Unscaled Zero Point Vibrational Energy (zpe) 17728.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16926.7 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 MP4/6-31G*
ABC
0.14804 0.04552 0.04528

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.088
S2 0.000 1.664 -0.155
S3 0.000 -1.664 -0.155
C4 1.749 1.740 -0.654
C5 -1.749 -1.740 -0.654
H6 1.855 2.612 -1.311
H7 -1.855 -2.612 -1.311
H8 2.398 1.862 0.219
H9 2.028 0.837 -1.207
H10 -2.398 -1.862 0.219
H11 -2.028 -0.837 -1.207

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.07752.07753.02043.02044.00264.00263.15793.17533.15793.1753
S22.07753.32891.82063.86022.38264.80262.43522.42994.28083.3880
S32.07753.32893.86021.82064.80262.38264.28083.38802.43522.4299
C43.02041.82063.86024.93521.09685.68921.09441.09525.56224.6064
C53.02043.86021.82064.93525.68921.09685.56224.60641.09441.0952
H64.00262.38264.80261.09685.68926.40741.78871.78586.35985.1949
H74.00264.80262.38265.68921.09686.40746.35985.19491.78871.7858
H83.15792.43524.28081.09445.56221.78876.35981.79486.07195.3768
H93.17532.42993.38801.09524.60641.78585.19491.79485.37684.3881
H103.15794.28082.43525.56221.09446.35981.78876.07195.37681.7948
H113.17533.38802.42994.60641.09525.19491.78585.37684.38811.7948

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 101.378 S1 S3 C5 101.378
S2 S1 S3 106.488 S2 C4 H6 106.874
S2 C4 H8 110.839 S2 C4 H9 110.396
S3 C5 H7 106.874 S3 C5 H10 110.839
S3 C5 H11 110.396 H6 C4 H8 109.436
H6 C4 H9 109.116 H7 C5 H10 109.436
H7 C5 H11 109.116 H8 C4 H9 110.107
H10 C5 H11 110.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability