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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-553.244819
Energy at 298.15K-553.250187
HF Energy-552.455853
Nuclear repulsion energy199.975906
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)/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 3243 3122        
2 A 3240 3119        
3 A 3176 3057        
4 A 3160 3041        
5 A 3144 3026        
6 A 3137 3019        
7 A 1626 1565        
8 A 1615 1555        
9 A 1407 1354        
10 A 1403 1351        
11 A 1281 1233        
12 A 1270 1222        
13 A 1043 1004        
14 A 1018 980        
15 A 961 925        
16 A 949 914        
17 A 912 878        
18 A 875 842        
19 A 731 703        
20 A 686 660        
21 A 612 589        
22 A 585 563        
23 A 444 427        
24 A 365 351        
25 A 227 219        
26 A 143 137        
27 A 75 72        

Unscaled Zero Point Vibrational Energy (zpe) 18663.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 17963.5 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)/aug-cc-pVDZ
ABC
0.24100 0.09418 0.07106

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.004 -1.015 -0.000
C2 1.083 0.350 0.409
C3 -1.574 -0.181 -0.038
C4 2.249 0.577 -0.242
C5 -1.782 1.157 -0.123
H6 0.774 0.947 1.278
H7 -2.413 -0.886 0.019
H8 2.935 1.358 0.106
H9 2.543 -0.018 -1.115
H10 -0.957 1.873 -0.206
H11 -2.805 1.550 -0.117

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.78671.78492.76252.81462.46502.42113.77262.94713.05053.8054
C21.78672.74541.35523.02361.09903.72852.13092.14292.61914.1026
C31.78492.74543.90251.35672.91821.09794.76644.25882.15112.1255
C42.76251.35523.90254.07462.15084.89361.09661.09613.45865.1485
C52.81463.02361.35674.07462.92232.14274.72704.59081.09571.0957
H62.46501.09902.91822.15082.92233.88672.49293.12892.46083.8882
H72.42113.72851.09794.89362.14273.88675.80095.15853.12772.4705
H83.77262.13094.76641.09664.72702.49295.80091.88063.93845.7476
H92.94712.14294.25881.09614.59083.12895.15851.88064.08115.6621
H103.05052.61912.15113.45861.09572.46083.12773.93844.08111.8781
H113.80544.10262.12555.14851.09573.88822.47055.74765.66211.8781

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 122.506 S1 C2 H6 115.266
S1 C3 C5 126.715 S1 C3 H7 112.039
C2 S1 C3 100.473 C2 C4 H8 120.348
C2 C4 H9 121.535 C3 C5 H10 122.243
C3 C5 H11 119.780 C4 C2 H6 122.064
C5 C3 H7 121.246 H8 C4 H9 118.110
H10 C5 H11 117.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability