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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-1272.502958
Energy at 298.15K-1272.509222
Nuclear repulsion energy363.452848
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 QCISD/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 3232 3042 9.84      
2 A 3219 3031 0.22      
3 A 3122 2939 4.03      
4 A 1538 1448 5.91      
5 A 1517 1428 6.86      
6 A 1423 1339 0.60      
7 A 1026 966 0.21      
8 A 1023 963 3.32      
9 A 739 696 0.06      
10 A 496 466 0.39      
11 A 272 256 0.49      
12 A 193 181 1.56      
13 A 159 150 1.12      
14 A 62 58 2.14      
15 B 3232 3042 4.14      
16 B 3219 3031 9.30      
17 B 3121 2938 32.92      
18 B 1537 1447 11.21      
19 B 1516 1427 6.91      
20 B 1425 1342 10.21      
21 B 1025 965 1.77      
22 B 1019 959 13.48      
23 B 738 695 0.86      
24 B 499 470 10.69      
25 B 279 262 1.21      
26 B 183 172 0.60      
27 B 95 89 3.20      

Unscaled Zero Point Vibrational Energy (zpe) 17952.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 16900.4 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 QCISD/6-31G**
ABC
0.14932 0.04558 0.04530

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.084
S2 0.000 1.661 -0.160
S3 0.000 -1.661 -0.160
C4 1.750 1.747 -0.643
C5 -1.750 -1.747 -0.643
H6 1.856 2.616 -1.290
H7 -1.856 -2.616 -1.290
H8 2.387 1.866 0.230
H9 2.036 0.854 -1.196
H10 -2.387 -1.866 0.230
H11 -2.036 -0.854 -1.196

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.07462.07463.01593.01593.99113.99113.14753.17393.14753.1739
S22.07463.32101.81763.86072.37454.79762.42722.42264.27583.3976
S32.07463.32103.86071.81764.79762.37454.27583.39762.42722.4226
C43.01591.81763.86074.94511.08955.69761.08731.08815.56104.6266
C53.01593.86071.81764.94515.69761.08955.56104.62661.08731.0881
H63.99112.37454.79761.08955.69766.41621.77701.77376.35665.2159
H73.99114.79762.37455.69761.08956.41626.35665.21591.77701.7737
H83.14752.42724.27581.08735.56101.77706.35661.78336.05895.3846
H93.17392.42263.39761.08814.62661.77375.21591.78335.38464.4159
H103.14754.27582.42725.56101.08736.35661.77706.05895.38461.7833
H113.17393.39762.42264.62661.08815.21591.77375.38464.41591.7833

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 101.379 S1 S3 C5 101.379
S2 S1 S3 106.336 S2 C4 H6 106.843
S2 C4 H8 110.836 S2 C4 H9 110.442
S3 C5 H7 106.843 S3 C5 H10 110.836
S3 C5 H11 110.442 H6 C4 H8 109.438
H6 C4 H9 109.081 H7 C5 H10 109.438
H7 C5 H11 109.081 H8 C4 H9 110.126
H10 C5 H11 110.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability