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

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-1266.306667
Energy at 298.15K-1266.313088
Nuclear repulsion energy366.715629
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 CISD/3-21G*
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 3237 3025 4.84      
2 A 3220 3009 0.04      
3 A 3142 2936 3.30      
4 A 1604 1499 10.95      
5 A 1588 1483 10.32      
6 A 1483 1386 0.01      
7 A 1073 1003 0.53      
8 A 1069 999 5.45      
9 A 726 678 0.01      
10 A 514 480 0.30      
11 A 292 272 0.60      
12 A 199 186 1.92      
13 A 167 156 1.06      
14 A 68 63 2.53      
15 B 3237 3025 3.64      
16 B 3220 3009 4.39      
17 B 3140 2934 23.26      
18 B 1603 1498 12.89      
19 B 1587 1483 13.20      
20 B 1486 1389 1.52      
21 B 1071 1001 7.99      
22 B 1066 996 14.02      
23 B 725 678 1.87      
24 B 517 483 7.80      
25 B 294 275 1.03      
26 B 188 176 0.70      
27 B 103 97 3.76      

Unscaled Zero Point Vibrational Energy (zpe) 18308.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 17107.8 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 CISD/3-21G*
ABC
0.14681 0.04704 0.04701

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.096
S2 0.000 1.632 -0.146
S3 0.000 -1.632 -0.146
C4 1.741 1.685 -0.677
C5 -1.741 -1.685 -0.677
H6 1.843 2.533 -1.354
H7 -1.843 -2.533 -1.354
H8 2.397 1.821 0.180
H9 1.997 0.769 -1.205
H10 -2.397 -1.821 0.180
H11 -1.997 -0.769 -1.205

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.05102.05103.00283.00283.97743.97743.14713.14303.14713.1430
S22.05103.26441.82143.78442.38104.71272.42682.42004.21663.2984
S32.05103.26443.78441.82144.71272.38104.21663.29842.42682.4200
C43.00281.82143.78444.84701.09035.57721.08721.08835.49184.5036
C53.00283.78441.82144.84705.57721.09035.49184.50361.08721.0883
H63.97742.38104.71271.09035.57726.26551.78001.77726.26865.0671
H73.97744.71272.38105.57721.09036.26556.26865.06711.78001.7772
H83.14712.42684.21661.08725.49181.78006.26861.78486.02145.2860
H93.14302.42003.29841.08834.50361.77725.06711.78485.28604.2805
H103.14714.21662.42685.49181.08726.26861.78006.02145.28601.7848
H113.14303.29842.42004.50361.08835.06711.77725.28604.28051.7848

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 101.525 S1 S3 C5 101.525
S2 S1 S3 105.465 S2 C4 H6 107.024
S2 C4 H8 110.540 S2 C4 H9 109.982
S3 C5 H7 107.024 S3 C5 H10 110.540
S3 C5 H11 109.982 H6 C4 H8 109.662
H6 C4 H9 109.322 H7 C5 H10 109.662
H7 C5 H11 109.322 H8 C4 H9 110.247
H10 C5 H11 110.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability