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All results from a given calculation for CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at CCSD(T)/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-553.315225
Energy at 298.15K-553.320670
HF Energy-552.443804
Nuclear repulsion energy201.874141
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 CCSD(T)/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3280 3280        
2 A 3275 3275        
3 A 3211 3211        
4 A 3201 3201        
5 A 3186 3186        
6 A 3178 3178        
7 A 1646 1646        
8 A 1638 1638        
9 A 1430 1430        
10 A 1425 1425        
11 A 1306 1306        
12 A 1295 1295        
13 A 1062 1062        
14 A 1034 1034        
15 A 1003 1003        
16 A 988 988        
17 A 930 930        
18 A 894 894        
19 A 751 751        
20 A 702 702        
21 A 628 628        
22 A 604 604        
23 A 454 454        
24 A 366 366        
25 A 229 229        
26 A 146 146        
27 A 82 82        

Unscaled Zero Point Vibrational Energy (zpe) 18972.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18972.0 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 CCSD(T)/6-31G(2df,p)
ABC
0.25263 0.09441 0.07177

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.012 -0.992 0.002
C2 1.072 0.370 0.383
C3 -1.563 -0.193 -0.029
C4 2.251 0.559 -0.225
C5 -1.799 1.123 -0.128
H6 0.735 1.003 1.200
H7 -2.378 -0.907 0.050
H8 2.923 1.344 0.105
H9 2.576 -0.069 -1.047
H10 -1.002 1.849 -0.235
H11 -2.817 1.496 -0.112

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76691.76682.73272.78752.43622.39273.73372.91983.02583.7689
C21.76692.72651.33993.01261.08693.69442.11042.12162.62204.0795
C31.76682.72653.89281.34072.86781.08624.74474.26502.12832.1049
C42.73271.33993.89284.09052.12734.86381.08511.08463.49945.1552
C52.78753.01261.34074.09052.86422.11834.73364.62731.08401.0841
H62.43621.08692.86782.12732.86423.82952.47063.09652.40743.8191
H72.39273.69441.08624.86382.11833.82955.76025.14343.09402.4475
H83.73372.11044.74471.08514.73362.47065.76021.85623.97215.7467
H92.91982.12164.26501.08464.62733.09655.14341.85624.14045.6933
H103.02582.62202.12833.49941.08402.40743.09403.97214.14041.8537
H113.76894.07952.10495.15521.08413.81912.44755.74675.69331.8537

picture of Divinyl sulfide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 C4 122.591 S1 C2 H6 115.140
S1 C3 C5 126.999 S1 C3 H7 111.778
C2 S1 C3 100.994 C2 C4 H8 120.616
C2 C4 H9 121.743 C3 C5 H10 122.388
C3 C5 H11 120.097 C4 C2 H6 122.119
C5 C3 H7 121.223 H8 C4 H9 117.633
H10 C5 H11 117.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability