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

using model chemistry: QCISD/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 QCISD/STO-3G
 hartrees
Energy at 0K-1258.087157
Energy at 298.15K-1258.093141
Nuclear repulsion energy359.247804
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/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 3424 3424 1.04      
2 A 3408 3408 6.07      
3 A 3253 3253 0.43      
4 A 1690 1690 1.89      
5 A 1675 1675 2.07      
6 A 1547 1547 2.84      
7 A 1067 1067 0.64      
8 A 1063 1063 0.29      
9 A 838 838 0.20      
10 A 568 568 0.80      
11 A 272 272 1.00      
12 A 193 193 1.15      
13 A 145 145 0.03      
14 A 50 50 0.41      
15 B 3424 3424 1.79      
16 B 3408 3408 4.50      
17 B 3252 3252 7.78      
18 B 1690 1690 4.85      
19 B 1675 1675 2.31      
20 B 1546 1546 32.37      
21 B 1067 1067 8.70      
22 B 1063 1063 1.17      
23 B 836 836 0.52      
24 B 576 576 3.44      
25 B 291 291 1.69      
26 B 154 154 0.10      
27 B 74 74 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 19122.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19122.8 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/STO-3G
ABC
0.14521 0.04528 0.04473

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.108
S2 0.000 1.653 -0.214
S3 0.000 -1.653 -0.214
C4 1.799 1.746 -0.575
C5 -1.799 -1.746 -0.575
H6 1.970 2.594 -1.273
H7 -1.970 -2.594 -1.273
H8 2.404 1.925 0.342
H9 2.175 0.818 -1.062
H10 -2.404 -1.925 0.342
H11 -2.175 -0.818 -1.062

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.11592.11593.01933.01934.03504.03503.17383.17933.17383.1793
S22.11593.30521.83733.86242.42734.79992.48282.47944.34613.3991
S32.11593.30523.86241.83734.79992.42734.34613.39912.48282.4794
C43.01931.83733.86245.01401.11185.79071.11311.11375.65554.7543
C53.01933.86241.83735.01405.79071.11185.65554.75431.11311.1137
H64.03502.42734.79991.11185.79076.51511.80131.80036.49385.3731
H74.03504.79992.42735.79071.11186.51516.49385.37311.80131.8003
H83.17382.48284.34611.11315.65551.80136.49381.80266.16015.5196
H93.17932.47943.39911.11374.75431.80035.37311.80265.51964.6474
H103.17384.34612.48285.65551.11316.49381.80136.16015.51961.8026
H113.17933.39912.47944.75431.11375.37311.80035.51964.64741.8026

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 99.353 S1 S3 C5 99.353
S2 S1 S3 102.710 S2 C4 H6 108.259
S2 C4 H8 112.264 S2 C4 H9 111.979
S3 C5 H7 108.259 S3 C5 H10 112.264
S3 C5 H11 111.979 H6 C4 H8 108.114
H6 C4 H9 107.984 H7 C5 H10 108.114
H7 C5 H11 107.984 H8 C4 H9 108.088
H10 C5 H11 108.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability