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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1272.442357
Energy at 298.15K-1272.448641
Nuclear repulsion energy363.918483
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 MP3/6-31G*
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 3226 3028 5.80      
2 A 3213 3016 0.03      
3 A 3121 2929 2.89      
4 A 1540 1446 8.55      
5 A 1520 1426 9.20      
6 A 1433 1345 0.08      
7 A 1035 972 0.08      
8 A 1033 969 5.17      
9 A 750 704 0.09      
10 A 500 469 0.46      
11 A 275 258 0.45      
12 A 194 182 1.80      
13 A 161 151 1.25      
14 A 63 59 2.40      
15 B 3226 3028 3.16      
16 B 3213 3016 5.55      
17 B 3121 2929 23.99      
18 B 1539 1444 13.40      
19 B 1519 1426 9.96      
20 B 1436 1348 3.34      
21 B 1034 971 2.71      
22 B 1029 965 16.83      
23 B 749 703 1.07      
24 B 503 472 10.36      
25 B 281 263 1.22      
26 B 184 173 0.69      
27 B 95 90 3.65      

Unscaled Zero Point Vibrational Energy (zpe) 17994.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 16890.0 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 MP3/6-31G*
ABC
0.14863 0.04582 0.04562

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.088
S2 0.000 1.657 -0.156
S3 0.000 -1.657 -0.156
C4 1.744 1.734 -0.653
C5 -1.744 -1.734 -0.653
H6 1.849 2.605 -1.306
H7 -1.849 -2.605 -1.306
H8 2.391 1.853 0.217
H9 2.022 0.837 -1.208
H10 -2.391 -1.853 0.217
H11 -2.022 -0.837 -1.208

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.07212.07213.01343.01343.99163.99163.14803.17213.14803.1721
S22.07213.31451.81523.84602.37474.78592.42802.42304.26383.3789
S32.07213.31453.84601.81524.78592.37474.26383.37892.42802.4230
C43.01341.81523.84604.91931.09305.67141.09071.09165.54334.5941
C53.01343.84601.81524.91935.67141.09305.54334.59411.09071.0916
H63.99162.37474.78591.09305.67146.38861.78241.77906.33815.1810
H73.99164.78592.37475.67141.09306.38866.33815.18101.78241.7790
H83.14802.42804.26381.09075.54331.78246.33811.78916.05045.3616
H93.17212.42303.37891.09164.59411.77905.18101.78915.36164.3774
H103.14804.26382.42805.54331.09076.33811.78246.05045.36161.7891
H113.17213.37892.42304.59411.09165.18101.77905.36164.37741.7891

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 101.436 S1 S3 C5 101.436
S2 S1 S3 106.217 S2 C4 H6 106.843
S2 C4 H8 110.867 S2 C4 H9 110.445
S3 C5 H7 106.843 S3 C5 H10 110.867
S3 C5 H11 110.445 H6 C4 H8 109.424
H6 C4 H9 109.051 H7 C5 H10 109.424
H7 C5 H11 109.051 H8 C4 H9 110.135
H10 C5 H11 110.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability