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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-1272.429629
Energy at 298.15K-1272.435934
Nuclear repulsion energy365.276054
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=FULL/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 3235 3048 3.71      
2 A 3221 3035 0.00      
3 A 3119 2938 2.48      
4 A 1542 1453 8.76      
5 A 1521 1433 9.35      
6 A 1431 1348 0.06      
7 A 1036 976 1.19      
8 A 1033 973 4.74      
9 A 752 708 0.13      
10 A 506 477 0.51      
11 A 276 260 0.48      
12 A 195 184 1.69      
13 A 161 152 1.53      
14 A 63 60 2.42      
15 B 3235 3048 2.55      
16 B 3221 3035 3.49      
17 B 3118 2938 21.61      
18 B 1541 1452 13.68      
19 B 1520 1432 10.17      
20 B 1434 1351 3.48      
21 B 1036 976 1.93      
22 B 1028 968 18.67      
23 B 751 707 1.12      
24 B 505 475 13.98      
25 B 281 265 1.22      
26 B 187 177 0.80      
27 B 97 91 3.92      

Unscaled Zero Point Vibrational Energy (zpe) 18020.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16979.2 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 MP2=FULL/6-31G*
ABC
0.14991 0.04616 0.04593

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.080
S2 0.000 1.653 -0.152
S3 0.000 -1.653 -0.152
C4 1.738 1.727 -0.652
C5 -1.738 -1.727 -0.652
H6 1.843 2.598 -1.305
H7 -1.843 -2.598 -1.305
H8 2.387 1.844 0.216
H9 2.013 0.830 -1.209
H10 -2.387 -1.844 0.216
H11 -2.013 -0.830 -1.209

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.06162.06163.00083.00083.97913.97913.13793.15923.13793.1592
S22.06163.30521.80963.83332.37034.77382.42282.41744.24983.3662
S32.06163.30523.83331.80964.77382.37034.24983.36622.42282.4174
C43.00081.80963.83334.90031.09275.65271.09031.09125.52474.5734
C53.00083.83331.80964.90035.65271.09275.52474.57341.09031.0912
H63.97912.37034.77381.09275.65276.37011.78191.77816.31945.1601
H73.97914.77382.37035.65271.09276.37016.31945.16011.78191.7781
H83.13792.42284.24981.09035.52471.78196.31941.78816.03285.3422
H93.15922.41743.36621.09124.57341.77815.16011.78815.34224.3544
H103.13794.24982.42285.52471.09036.31941.78196.03285.34221.7881
H113.15923.36622.41744.57341.09125.16011.77815.34224.35441.7881

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 101.441 S1 S3 C5 101.441
S2 S1 S3 106.567 S2 C4 H6 106.904
S2 C4 H8 110.884 S2 C4 H9 110.431
S3 C5 H7 106.904 S3 C5 H10 110.884
S3 C5 H11 110.431 H6 C4 H8 109.424
H6 C4 H9 109.018 H7 C5 H10 109.424
H7 C5 H11 109.018 H8 C4 H9 110.106
H10 C5 H11 110.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability