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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-1272.476415
Energy at 298.15K-1272.482603
Nuclear repulsion energy362.554284
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 CCSD(T)/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 3173 3053        
2 A 3160 3040        
3 A 3069 2952        
4 A 1522 1464        
5 A 1502 1445        
6 A 1410 1357        
7 A 1020 981        
8 A 1016 978        
9 A 729 702        
10 A 485 467        
11 A 268 258        
12 A 190 182        
13 A 156 150        
14 A 63 61        
15 B 3173 3053        
16 B 3160 3040        
17 B 3068 2952        
18 B 1521 1463        
19 B 1501 1444        
20 B 1413 1359        
21 B 1018 980        
22 B 1013 974        
23 B 728 700        
24 B 482 464        
25 B 275 265        
26 B 180 173        
27 B 95 91        

Unscaled Zero Point Vibrational Energy (zpe) 17694.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 17024.2 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 CCSD(T)/6-31G*
ABC
0.14784 0.04546 0.04522

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.089
S2 0.000 1.665 -0.157
S3 0.000 -1.665 -0.157
C4 1.752 1.742 -0.652
C5 -1.752 -1.742 -0.652
H6 1.859 2.612 -1.311
H7 -1.859 -2.612 -1.311
H8 2.398 1.865 0.223
H9 2.032 0.837 -1.203
H10 -2.398 -1.865 0.223
H11 -2.032 -0.837 -1.203

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.08002.08003.02203.02204.00454.00453.15863.17533.15863.1753
S22.08003.33061.82193.86262.38364.80432.43582.43054.28433.3889
S32.08003.33063.86261.82194.80432.38364.28433.38892.43582.4305
C43.02201.82193.86264.94021.09695.69411.09451.09535.56674.6118
C53.02203.86261.82194.94025.69411.09695.56674.61181.09451.0953
H64.00452.38364.80431.09695.69416.41181.78911.78646.36485.2005
H74.00454.80432.38365.69411.09696.41186.36485.20051.78911.7864
H83.15862.43584.28431.09455.56671.78916.36481.79536.07505.3809
H93.17532.43053.38891.09534.61181.78645.20051.79535.38094.3950
H103.15864.28432.43585.56671.09456.36481.78916.07505.38091.7953
H113.17533.38892.43054.61181.09535.20051.78645.38094.39501.7953

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 101.315 S1 S3 C5 101.315
S2 S1 S3 106.383 S2 C4 H6 106.863
S2 C4 H8 110.799 S2 C4 H9 110.359
S3 C5 H7 106.863 S3 C5 H10 110.799
S3 C5 H11 110.359 H6 C4 H8 109.454
H6 C4 H9 109.151 H7 C5 H10 109.454
H7 C5 H11 109.151 H8 C4 H9 110.142
H10 C5 H11 110.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability