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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-1271.973801
Energy at 298.15K-1271.979535
Nuclear repulsion energy342.192589
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 MP2/6-31G
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 3221 3082 5.35      
2 A 3204 3065 0.02      
3 A 3095 2961 2.90      
4 A 1545 1479 9.04      
5 A 1525 1459 11.18      
6 A 1425 1364 0.40      
7 A 1025 981 2.51      
8 A 1018 974 2.98      
9 A 661 632 0.00      
10 A 397 380 0.52      
11 A 229 219 0.03      
12 A 165 158 0.95      
13 A 131 125 2.20      
14 A 53 51 2.55      
15 B 3221 3082 5.15      
16 B 3204 3065 4.08      
17 B 3095 2961 22.63      
18 B 1544 1477 15.41      
19 B 1524 1458 10.79      
20 B 1428 1367 7.61      
21 B 1024 980 2.45      
22 B 1016 972 15.78      
23 B 660 632 2.05      
24 B 399 382 8.67      
25 B 229 219 0.79      
26 B 163 156 0.65      
27 B 78 75 4.60      

Unscaled Zero Point Vibrational Energy (zpe) 17639.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 16877.9 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 MP2/6-31G
ABC
0.12391 0.04157 0.04094

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.233
S2 0.000 1.784 -0.174
S3 0.000 -1.784 -0.174
C4 1.809 1.750 -0.747
C5 -1.809 -1.750 -0.747
H6 1.914 2.583 -1.452
H7 -1.914 -2.583 -1.452
H8 2.474 1.889 0.109
H9 2.014 0.802 -1.253
H10 -2.474 -1.889 0.109
H11 -2.014 -0.802 -1.253

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.27202.27203.20283.20284.18834.18833.30933.29793.30933.2979
S22.27203.56871.89834.01212.43614.93662.49202.48684.43773.4510
S32.27203.56874.01211.89834.93662.43614.43773.45102.49202.4868
C43.20281.89834.01215.03481.09565.75641.09251.09385.68534.6246
C53.20284.01211.89835.03485.75641.09565.68534.62461.09251.0938
H64.18832.43614.93661.09565.75646.42951.79721.79466.45645.1890
H74.18834.93662.43615.75641.09566.42956.45645.18901.79721.7946
H83.30932.49204.43771.09255.68531.79726.45641.80176.22515.4068
H93.29792.48683.45101.09384.62461.79465.18901.80175.40684.3354
H103.30934.43772.49205.68531.09256.45641.79726.22515.40681.8017
H113.29793.45102.48684.62461.09385.18901.79465.40684.33541.8017

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 99.964 S1 S3 C5 99.964
S2 S1 S3 103.509 S2 C4 H6 105.775
S2 C4 H8 109.918 S2 C4 H9 109.472
S3 C5 H7 105.775 S3 C5 H10 109.918
S3 C5 H11 109.472 H6 C4 H8 110.443
H6 C4 H9 110.108 H7 C5 H10 110.443
H7 C5 H11 110.108 H8 C4 H9 110.991
H10 C5 H11 110.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability