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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-1265.886851
Energy at 298.15K-1265.892563
Nuclear repulsion energy342.373585
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 MP4/3-21G
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 3179 3083        
2 A 3156 3061        
3 A 3061 2969        
4 A 1553 1506        
5 A 1533 1487        
6 A 1394 1352        
7 A 1002 972        
8 A 994 964        
9 A 618 600        
10 A 387 375        
11 A 228 221        
12 A 174 169        
13 A 133 129        
14 A 59 57        
15 B 3178 3082        
16 B 3156 3061        
17 B 3061 2969        
18 B 1551 1504        
19 B 1533 1487        
20 B 1398 1356        
21 B 999 969        
22 B 995 965        
23 B 617 598        
24 B 384 373        
25 B 219 213        
26 B 178 173        
27 B 89 86        

Unscaled Zero Point Vibrational Energy (zpe) 17413.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 16887.6 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 MP4/3-21G
ABC
0.11132 0.04474 0.04303

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.327
S2 0.000 1.772 -0.168
S3 0.000 -1.772 -0.168
C4 1.783 1.530 -0.838
C5 -1.783 -1.530 -0.838
H6 1.896 2.251 -1.655
H7 -1.896 -2.251 -1.655
H8 2.497 1.727 -0.035
H9 1.865 0.504 -1.209
H10 -2.497 -1.727 -0.035
H11 -1.865 -0.504 -1.209

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.31862.31863.19493.19494.19024.19023.32813.18893.32813.1889
S22.31863.54351.91983.81162.45694.68932.50132.48424.30083.1213
S32.31863.54353.81161.91984.68932.45694.30083.12132.50132.4842
C43.19491.91983.81164.69891.09585.33871.09241.09445.43824.1935
C53.19493.81161.91984.69895.33871.09585.43824.19351.09241.0944
H64.19022.45694.68931.09585.33875.88681.80541.80346.14454.6839
H74.19024.68932.45695.33871.09585.88686.14454.68391.80541.8034
H83.32812.50134.30081.09245.43821.80546.14451.80966.07285.0388
H93.18892.48423.12131.09444.19351.80344.68391.80965.03883.8645
H103.32814.30082.50135.43821.09246.14451.80546.07285.03881.8096
H113.18893.12132.48424.19351.09444.68391.80345.03883.86451.8096

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 97.395 S1 S3 C5 97.395
S2 S1 S3 99.661 S2 C4 H6 105.859
S2 C4 H8 109.172 S2 C4 H9 107.844
S3 C5 H7 105.859 S3 C5 H10 109.172
S3 C5 H11 107.844 H6 C4 H8 111.190
H6 C4 H9 110.847 H7 C5 H10 111.190
H7 C5 H11 110.847 H8 C4 H9 111.689
H10 C5 H11 111.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability