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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1258.025299
Energy at 298.15K-1258.031444
Nuclear repulsion energy361.995795
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/STO-3G
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 3533 3080 0.57      
2 A 3516 3065 5.35      
3 A 3343 2915 0.41      
4 A 1735 1513 2.23      
5 A 1720 1500 2.50      
6 A 1586 1383 3.16      
7 A 1095 955 0.70      
8 A 1092 952 0.46      
9 A 869 758 0.25      
10 A 598 521 0.85      
11 A 283 247 1.14      
12 A 199 173 1.28      
13 A 154 134 0.06      
14 A 52 45 0.45      
15 B 3533 3080 1.37      
16 B 3516 3065 3.86      
17 B 3343 2915 7.20      
18 B 1735 1513 5.36      
19 B 1720 1500 2.72      
20 B 1584 1381 34.59      
21 B 1095 955 9.18      
22 B 1091 952 2.68      
23 B 867 756 0.52      
24 B 617 538 3.53      
25 B 299 261 1.92      
26 B 164 143 0.12      
27 B 77 67 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 19707.7 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 17183.2 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/STO-3G
ABC
0.14577 0.04612 0.04565

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.107
S2 0.000 1.640 -0.202
S3 0.000 -1.640 -0.202
C4 1.782 1.717 -0.592
C5 -1.782 -1.717 -0.592
H6 1.948 2.556 -1.290
H7 -1.948 -2.556 -1.290
H8 2.402 1.892 0.307
H9 2.141 0.792 -1.080
H10 -2.402 -1.892 0.307
H11 -2.141 -0.792 -1.080

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.09882.09883.00183.00184.00924.00923.16053.16133.16053.1613
S22.09883.28091.82603.82152.41174.75292.46832.46454.30203.3573
S32.09883.28093.82151.82604.75292.41174.30203.35732.46832.4645
C43.00181.82603.82154.95031.10415.71561.10551.10615.59864.6828
C53.00183.82151.82604.95035.71561.10415.59864.68281.10551.1061
H64.00922.41174.75291.10415.71566.42781.78831.78716.42345.2892
H74.00924.75292.41175.71561.10416.42786.42345.28921.78831.7871
H83.16052.46834.30201.10555.59861.78836.42341.78946.11535.4559
H93.16132.46453.35731.10614.68281.78715.28921.78945.45594.5656
H103.16054.30202.46835.59861.10556.42341.78836.11535.45591.7894
H113.16133.35732.46454.68281.10615.28921.78715.45594.56561.7894

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 99.549 S1 S3 C5 99.549
S2 S1 S3 102.816 S2 C4 H6 108.255
S2 C4 H8 112.368 S2 C4 H9 112.047
S3 C5 H7 108.255 S3 C5 H10 112.368
S3 C5 H11 112.047 H6 C4 H8 108.071
H6 C4 H9 107.917 H7 C5 H10 108.071
H7 C5 H11 107.917 H8 C4 H9 108.020
H10 C5 H11 108.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability