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

using model chemistry: CCSD(T)/6-31+G**

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-553.191271
Energy at 298.15K-553.196701
HF Energy-552.434374
Nuclear repulsion energy201.289584
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)/6-31+G**
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 3302 3169        
2 A 3298 3165        
3 A 3230 3099        
4 A 3216 3086        
5 A 3206 3076        
6 A 3198 3068        
7 A 1661 1593        
8 A 1651 1584        
9 A 1450 1391        
10 A 1445 1386        
11 A 1325 1271        
12 A 1320 1267        
13 A 1078 1035        
14 A 1053 1010        
15 A 987 947        
16 A 978 938        
17 A 900 863        
18 A 863 828        
19 A 754 724        
20 A 705 676        
21 A 625 600        
22 A 592 568        
23 A 458 439        
24 A 372 357        
25 A 225 216        
26 A 137 131        
27 A 92 88        

Unscaled Zero Point Vibrational Energy (zpe) 19057.9 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 18287.9 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 CCSD(T)/6-31+G**
ABC
0.24765 0.09431 0.07152

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.010 -1.001 0.002
C2 1.078 0.355 0.395
C3 -1.561 -0.188 -0.036
C4 2.247 0.573 -0.236
C5 -1.799 1.136 -0.122
H6 0.773 0.960 1.245
H7 -2.384 -0.894 0.022
H8 2.921 1.348 0.108
H9 2.554 -0.020 -1.090
H10 -1.005 1.868 -0.205
H11 -2.819 1.501 -0.117

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.77091.77002.74552.80322.44382.39673.74252.93653.05083.7788
C21.77092.72921.34633.02611.08653.69942.11322.12702.64404.0944
C31.77002.72923.88871.34792.89911.08544.74074.25082.13642.1071
C42.74551.34633.88874.08712.12574.86451.08371.08373.50125.1520
C52.80323.02611.34794.08712.91752.11714.73094.60661.08301.0831
H62.44381.08652.89912.12572.91753.85902.46213.09602.46723.8789
H72.39673.69941.08544.86452.11713.85905.76005.13593.09482.4374
H83.74252.11324.74071.08374.73092.46215.76001.85553.97335.7468
H92.93652.12704.25081.08374.60663.09605.13591.85554.12485.6679
H103.05082.64402.13643.50121.08302.46723.09483.97334.12481.8526
H113.77884.09442.10715.15201.08313.87892.43745.74685.66791.8526

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 122.884 S1 C2 H6 115.480
S1 C3 C5 127.558 S1 C3 H7 111.900
C2 S1 C3 100.849 C2 C4 H8 120.440
C2 C4 H9 121.793 C3 C5 H10 122.634
C3 C5 H11 119.779 C4 C2 H6 121.432
C5 C3 H7 120.542 H8 C4 H9 117.764
H10 C5 H11 117.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability