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

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-1272.642173
Energy at 298.15K-1272.648406
Nuclear repulsion energy362.280747
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)/6-311G**
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 3153 3042        
2 A 3143 3032        
3 A 3053 2945        
4 A 1478 1426        
5 A 1462 1410        
6 A 1392 1342        
7 A 1005 970        
8 A 997 962        
9 A 727 701        
10 A 467 451        
11 A 267 257        
12 A 203 196        
13 A 160 154        
14 A 64 62        
15 B 3153 3042        
16 B 3143 3032        
17 B 3053 2945        
18 B 1477 1425        
19 B 1461 1410        
20 B 1394 1345        
21 B 1005 970        
22 B 992 957        
23 B 726 700        
24 B 461 444        
25 B 276 267        
26 B 199 192        
27 B 91 88        

Unscaled Zero Point Vibrational Energy (zpe) 17500.6 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 16882.9 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)/6-311G**
ABC
0.14800 0.04553 0.04511

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.086
S2 0.000 1.672 -0.169
S3 0.000 -1.672 -0.169
C4 1.757 1.733 -0.631
C5 -1.757 -1.733 -0.631
H6 1.887 2.607 -1.279
H7 -1.887 -2.607 -1.279
H8 2.387 1.839 0.256
H9 2.037 0.831 -1.183
H10 -2.387 -1.839 0.256
H11 -2.037 -0.831 -1.183

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.09052.09053.00613.00613.99373.99373.12523.16133.12523.1613
S22.09053.34311.81733.85862.38034.80592.43012.42604.26613.3829
S32.09053.34313.85861.81734.80592.38034.26613.38292.43012.4260
C43.00611.81733.85864.93491.09585.70331.09331.09415.54174.6123
C53.00613.85861.81734.93495.70331.09585.54174.61231.09331.0941
H63.99372.38034.80591.09585.70336.43611.78791.78466.35485.2181
H73.99374.80592.38035.70331.09586.43616.35485.21811.78791.7846
H83.12522.43014.26611.09335.54171.78796.35481.79176.02585.3642
H93.16132.42603.38291.09414.61231.78465.21811.79175.36424.4007
H103.12524.26612.43015.54171.09336.35481.78796.02585.36421.7917
H113.16133.38292.42604.61231.09415.21811.78465.36424.40071.7917

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 100.345 S1 S3 C5 100.345
S2 S1 S3 106.183 S2 C4 H6 106.976
S2 C4 H8 110.748 S2 C4 H9 110.398
S3 C5 H7 106.976 S3 C5 H10 110.748
S3 C5 H11 110.398 H6 C4 H8 109.511
H6 C4 H9 109.157 H7 C5 H10 109.511
H7 C5 H11 109.157 H8 C4 H9 109.989
H10 C5 H11 109.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability