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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1272.930824
Energy at 298.15K-1272.937133
Nuclear repulsion energy369.219717
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/cc-pVTZ
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 3198 3036 2.59      
2 A 3183 3022 0.01      
3 A 3097 2940 4.11      
4 A 1503 1427 6.84      
5 A 1483 1408 7.84      
6 A 1351 1283 0.20      
7 A 985 935 1.50      
8 A 984 934 1.49      
9 A 738 700 0.21      
10 A 519 492 0.19      
11 A 276 262 0.13      
12 A 194 184 0.98      
13 A 160 152 1.33      
14 A 63 60 1.65      
15 B 3198 3036 2.09      
16 B 3182 3021 2.69      
17 B 3097 2940 26.51      
18 B 1501 1425 8.79      
19 B 1482 1407 9.30      
20 B 1354 1285 6.37      
21 B 987 937 1.18      
22 B 976 927 12.08      
23 B 736 699 1.09      
24 B 510 484 14.12      
25 B 279 265 0.66      
26 B 189 180 0.65      
27 B 98 93 3.77      

Unscaled Zero Point Vibrational Energy (zpe) 17659.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 16766.3 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/cc-pVTZ
ABC
0.14604 0.04823 0.04812

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.103
S2 0.000 1.626 -0.143
S3 0.000 -1.626 -0.143
C4 1.721 1.634 -0.686
C5 -1.721 -1.634 -0.686
H6 1.827 2.464 -1.377
H7 -1.827 -2.464 -1.377
H8 2.382 1.771 0.160
H9 1.943 0.706 -1.199
H10 -2.382 -1.771 0.160
H11 -1.943 -0.706 -1.199

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.04892.04892.97162.97163.94473.94473.11483.09373.11483.0937
S22.04893.25201.80393.72602.35854.64642.40602.39464.16023.2135
S32.04893.25203.72601.80394.64642.35854.16023.21352.40602.3946
C42.97161.80393.72604.74601.08535.46461.08231.08355.39864.3773
C52.97163.72601.80394.74605.46461.08535.39864.37731.08231.0835
H63.94472.35854.64641.08535.46466.13541.77471.77076.16604.9291
H73.94474.64642.35855.46461.08536.13546.16604.92911.77471.7707
H83.11482.40604.16021.08235.39861.77476.16601.78125.93715.1661
H93.09372.39463.21351.08354.37731.77074.92911.78125.16614.1343
H103.11484.16022.40605.39861.08236.16601.77475.93715.16611.7812
H113.09373.21352.39464.37731.08354.92911.77075.16614.13431.7812

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 100.746 S1 S3 C5 100.746
S2 S1 S3 105.049 S2 C4 H6 106.783
S2 C4 H8 110.430 S2 C4 H9 109.514
S3 C5 H7 106.783 S3 C5 H10 110.430
S3 C5 H11 109.514 H6 C4 H8 109.918
H6 C4 H9 109.464 H7 C5 H10 109.918
H7 C5 H11 109.464 H8 C4 H9 110.650
H10 C5 H11 110.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability