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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-1265.814783
Energy at 298.15K-1265.820720
Nuclear repulsion energy345.969838
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 CID/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 3267 3043 1.74      
2 A 3245 3023 0.02      
3 A 3154 2938 2.13      
4 A 1589 1480 11.75      
5 A 1572 1464 9.43      
6 A 1446 1347 0.75      
7 A 1042 970 0.06      
8 A 1036 965 4.47      
9 A 661 616 0.32      
10 A 423 395 0.28      
11 A 242 225 0.00      
12 A 178 166 0.43      
13 A 140 131 2.23      
14 A 60 56 2.62      
15 B 3267 3043 3.30      
16 B 3245 3023 1.22      
17 B 3151 2936 16.07      
18 B 1587 1478 12.22      
19 B 1572 1464 15.46      
20 B 1449 1350 10.52      
21 B 1038 967 16.46      
22 B 1037 966 2.47      
23 B 660 615 6.69      
24 B 433 403 2.55      
25 B 235 219 0.73      
26 B 180 167 0.56      
27 B 88 82 4.63      

Unscaled Zero Point Vibrational Energy (zpe) 17995.8 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 16764.9 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 CID/3-21G
ABC
0.11713 0.04476 0.04343

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.287
S2 0.000 1.747 -0.173
S3 0.000 -1.747 -0.173
C4 1.785 1.582 -0.795
C5 -1.785 -1.582 -0.795
H6 1.902 2.339 -1.570
H7 -1.902 -2.339 -1.570
H8 2.469 1.762 0.028
H9 1.913 0.586 -1.211
H10 -2.469 -1.762 0.028
H11 -1.913 -0.586 -1.211

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.27692.27693.16613.16614.15314.15313.28373.20053.28373.2005
S22.27693.49441.89723.82862.43304.71842.47692.46674.29493.1910
S32.27693.49443.82861.89724.71842.43304.29493.19102.47692.4667
C43.16611.89723.82864.77011.08885.43751.08541.08695.47274.3067
C53.16613.82861.89724.77015.43751.08885.47274.30671.08541.0869
H64.15312.43304.71841.08885.43756.02911.79071.78876.20244.8207
H74.15314.71842.43305.43751.08886.02916.20244.82071.79071.7887
H83.28372.47694.29491.08545.47271.79076.20241.79596.06555.1232
H93.20052.46673.19101.08694.30671.78874.82071.79595.12324.0016
H103.28374.29492.47695.47271.08546.20241.79076.06555.12321.7959
H113.20053.19102.46674.30671.08694.82071.78875.12324.00161.7959

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 98.260 S1 S3 C5 98.260
S2 S1 S3 100.237 S2 C4 H6 105.938
S2 C4 H8 109.250 S2 C4 H9 108.435
S3 C5 H7 105.938 S3 C5 H10 109.250
S3 C5 H11 108.435 H6 C4 H8 110.898
H6 C4 H9 110.596 H7 C5 H10 110.898
H7 C5 H11 110.596 H8 C4 H9 111.529
H10 C5 H11 111.529
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability