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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-44.443392
Energy at 298.15K-44.449116
Nuclear repulsion energy84.845469
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 MP2/CEP-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 3192 3084 31.86      
2 A 3179 3072 0.00      
3 A 3052 2950 9.06      
4 A 1483 1433 8.43      
5 A 1464 1415 10.47      
6 A 1400 1353 0.93      
7 A 1000 966 5.33      
8 A 993 959 3.79      
9 A 658 636 0.00      
10 A 405 392 0.76      
11 A 227 220 0.14      
12 A 170 164 1.09      
13 A 133 129 2.31      
14 A 52 51 3.17      
15 B 3191 3084 11.79      
16 B 3179 3072 26.05      
17 B 3052 2949 68.20      
18 B 1482 1432 13.69      
19 B 1464 1415 11.30      
20 B 1403 1355 10.55      
21 B 998 965 1.72      
22 B 990 956 17.62      
23 B 658 635 1.73      
24 B 414 400 11.67      
25 B 230 222 1.17      
26 B 169 163 0.70      
27 B 72 70 4.13      

Unscaled Zero Point Vibrational Energy (zpe) 17354.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 16770.0 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 MP2/CEP-31G
ABC
0.12788 0.03996 0.03984

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.196
S2 0.000 1.798 -0.183
S3 0.000 -1.798 -0.183
C4 1.841 1.834 -0.701
C5 -1.841 -1.834 -0.701
H6 1.948 2.707 -1.377
H7 -1.948 -2.707 -1.377
H8 2.484 1.957 0.190
H9 2.100 0.903 -1.241
H10 -2.484 -1.957 0.190
H11 -2.100 -0.903 -1.241

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.26632.26633.21793.21794.21224.21223.31843.34123.31843.3412
S22.26633.59591.91294.10492.45895.05092.51652.51564.51773.5808
S32.26633.59594.10491.91295.05092.45894.51773.58082.51652.5156
C43.21791.91294.10495.19761.10845.95271.10581.10685.82004.8283
C53.21794.10491.91295.19765.95271.10845.82004.82831.10581.1068
H64.21222.45895.05091.10845.95276.66991.81731.81516.62195.4254
H74.21225.05092.45895.95271.10846.66996.62195.42541.81731.8151
H83.31842.51654.51771.10585.82001.81736.62191.81836.32445.5889
H93.34122.51563.58081.10684.82831.81515.42541.81835.58894.5714
H103.31844.51772.51655.82001.10586.62191.81736.32445.58891.8183
H113.34123.58082.51564.82831.10685.42541.81515.58894.57141.8183

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 100.364 S1 S3 C5 100.364
S2 S1 S3 104.999 S2 C4 H6 105.855
S2 C4 H8 110.060 S2 C4 H9 109.939
S3 C5 H7 105.855 S3 C5 H10 110.060
S3 C5 H11 109.939 H6 C4 H8 110.315
H6 C4 H9 110.041 H7 C5 H10 110.315
H7 C5 H11 110.041 H8 C4 H9 110.530
H10 C5 H11 110.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability