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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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 QCISD(T)/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-553.245357
Energy at 298.15K-553.250722
HF Energy-552.455808
Nuclear repulsion energy199.951824
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 QCISD(T)/aug-cc-pVDZ
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 3242 3170        
2 A 3239 3167        
3 A 3175 3105        
4 A 3159 3089        
5 A 3143 3074        
6 A 3136 3067        
7 A 1625 1589        
8 A 1614 1579        
9 A 1406 1375        
10 A 1403 1371        
11 A 1281 1252        
12 A 1269 1241        
13 A 1043 1020        
14 A 1017 995        
15 A 960 939        
16 A 949 928        
17 A 911 891        
18 A 874 854        
19 A 730 714        
20 A 686 670        
21 A 612 598        
22 A 585 572        
23 A 444 434        
24 A 364 356        
25 A 227 222        
26 A 143 140        
27 A 75 73        

Unscaled Zero Point Vibrational Energy (zpe) 18655.3 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 18241.1 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 QCISD(T)/aug-cc-pVDZ
ABC
0.24122 0.09410 0.07102

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.004 -1.014 -0.000
C2 1.082 0.351 0.408
C3 -1.574 -0.182 -0.037
C4 2.251 0.576 -0.241
C5 -1.783 1.156 -0.123
H6 0.772 0.951 1.275
H7 -2.413 -0.887 0.022
H8 2.936 1.358 0.106
H9 2.547 -0.020 -1.112
H10 -0.959 1.873 -0.209
H11 -2.807 1.548 -0.117

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.78681.78512.76282.81482.46502.42123.77292.94763.05063.8057
C21.78682.74571.35543.02381.09903.72862.13112.14322.61964.1028
C31.78512.74573.90441.35692.91671.09794.76814.26182.15142.1257
C42.76281.35543.90444.07732.15104.89521.09661.09623.46165.1513
C52.81483.02381.35694.07732.92002.14314.72964.59481.09581.0957
H62.46501.09902.91672.15102.92003.88502.49323.12922.45883.8856
H72.42123.72861.09794.89522.14313.88505.80225.16133.12822.4711
H83.77292.13114.76811.09664.72962.49325.80221.88063.94155.7502
H92.94762.14324.26181.09624.59483.12925.16131.88064.08515.6665
H103.05062.61962.15143.46161.09582.45883.12823.94154.08511.8782
H113.80574.10282.12575.15131.09573.88562.47115.75025.66651.8782

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 122.508 S1 C2 H6 115.256
S1 C3 C5 126.703 S1 C3 H7 112.029
C2 S1 C3 100.473 C2 C4 H8 120.350
C2 C4 H9 121.539 C3 C5 H10 122.246
C3 C5 H11 119.781 C4 C2 H6 122.070
C5 C3 H7 121.268 H8 C4 H9 118.105
H10 C5 H11 117.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability