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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-1265.847648
Energy at 298.15K-1265.853476
Nuclear repulsion energy344.225181
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=FULL/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 3236 3090 1.47      
2 A 3213 3068 0.03      
3 A 3115 2974 2.01      
4 A 1576 1504 11.61      
5 A 1557 1487 8.11      
6 A 1422 1358 0.40      
7 A 1021 974 0.25      
8 A 1013 968 4.22      
9 A 640 611 0.06      
10 A 400 382 0.50      
11 A 233 223 0.01      
12 A 181 173 0.23      
13 A 136 130 2.21      
14 A 60 57 2.32      
15 B 3236 3089 3.45      
16 B 3213 3068 0.95      
17 B 3115 2974 13.42      
18 B 1574 1502 10.96      
19 B 1557 1486 13.78      
20 B 1425 1361 7.70      
21 B 1018 972 6.79      
22 B 1014 968 11.78      
23 B 639 610 3.93      
24 B 401 383 5.96      
25 B 226 215 0.73      
26 B 185 176 0.63      
27 B 89 85 5.30      

Unscaled Zero Point Vibrational Energy (zpe) 17745.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16943.7 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=FULL/3-21G
ABC
0.11315 0.04507 0.04342

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.316
S2 0.000 1.761 -0.169
S3 0.000 -1.761 -0.169
C4 1.777 1.534 -0.826
C5 -1.777 -1.534 -0.826
H6 1.893 2.263 -1.630
H7 -1.893 -2.263 -1.630
H8 2.484 1.724 -0.021
H9 1.870 0.518 -1.210
H10 -2.484 -1.724 -0.021
H11 -1.870 -0.518 -1.210

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.30342.30343.17743.17744.16924.16923.30603.18453.30603.1845
S22.30343.52141.90763.80052.44324.68052.48902.47424.28223.1257
S32.30343.52143.80051.90764.68052.44324.28223.12572.48902.4742
C43.17741.90763.80054.69521.09175.34181.08821.09025.42424.2020
C53.17743.80051.90764.69525.34181.09175.42424.20201.08821.0902
H64.16922.44324.68051.09175.34185.90081.79731.79506.13584.6977
H74.16924.68052.44325.34181.09175.90086.13584.69771.79731.7950
H83.30602.48904.28221.08825.42421.79736.13581.80166.04785.0396
H93.18452.47423.12571.09024.20201.79504.69771.80165.03963.8802
H103.30604.28222.48905.42421.08826.13581.79736.04785.03961.8016
H113.18453.12572.47424.20201.09024.69771.79505.03963.88021.8016

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 97.525 S1 S3 C5 97.525
S2 S1 S3 99.704 S2 C4 H6 105.857
S2 C4 H8 109.294 S2 C4 H9 108.122
S3 C5 H7 105.857 S3 C5 H10 109.294
S3 C5 H11 108.122 H6 C4 H8 111.066
H6 C4 H9 110.704 H7 C5 H10 111.066
H7 C5 H11 110.704 H8 C4 H9 111.582
H10 C5 H11 111.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability