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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-553.206166
Energy at 298.15K-553.211633
HF Energy-552.457467
Nuclear repulsion energy200.494355
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 CCD/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 3270 3154 6.83      
2 A 3266 3150 5.10      
3 A 3204 3091 5.14      
4 A 3190 3077 6.09      
5 A 3173 3060 1.27      
6 A 3165 3052 2.19      
7 A 1673 1613 27.94      
8 A 1663 1604 26.34      
9 A 1430 1379 4.74      
10 A 1425 1375 5.48      
11 A 1304 1258 3.33      
12 A 1291 1245 10.64      
13 A 1061 1023 6.29      
14 A 1035 999 8.15      
15 A 988 953 28.41      
16 A 977 942 31.74      
17 A 952 918 20.74      
18 A 915 882 31.97      
19 A 747 720 10.06      
20 A 699 675 4.10      
21 A 630 607 16.73      
22 A 600 579 13.34      
23 A 452 436 0.16      
24 A 372 359 0.48      
25 A 230 222 1.05      
26 A 141 136 3.01      
27 A 81 78 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 18966.4 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 18293.1 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 CCD/aug-cc-pVDZ
ABC
0.24291 0.09435 0.07136

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.005 -1.010 0.001
C2 1.088 0.345 0.410
C3 -1.569 -0.179 -0.041
C4 2.241 0.577 -0.246
C5 -1.785 1.150 -0.119
H6 0.792 0.936 1.285
H7 -2.405 -0.886 0.005
H8 2.929 1.356 0.098
H9 2.530 -0.009 -1.124
H10 -0.969 1.873 -0.190
H11 -2.809 1.535 -0.120

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.78311.78042.75362.80772.46092.41313.76262.94013.04963.7957
C21.78312.74611.34693.03061.09653.72622.12252.13482.63214.1090
C31.78042.74613.89021.34822.92821.09574.75444.24292.14362.1165
C42.75361.34693.89024.06912.13924.87771.09451.09403.46275.1417
C52.80773.03061.34824.06912.94232.13124.72334.57921.09331.0936
H62.46091.09652.92822.13922.94233.89572.48023.11752.48073.9110
H72.41313.72621.09574.87772.13123.89575.78645.13763.11672.4570
H83.76262.12254.75441.09454.72332.48025.78641.87523.94235.7443
H92.94012.13484.24291.09404.57923.11755.13761.87524.08115.6470
H103.04962.63212.14363.46271.09332.48073.11673.94234.08111.8721
H113.79574.10902.11655.14171.09363.91102.45705.74435.64701.8721

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 122.616 S1 C2 H6 115.349
S1 C3 C5 127.092 S1 C3 H7 111.858
C2 S1 C3 100.815 C2 C4 H8 120.419
C2 C4 H9 121.652 C3 C5 H10 122.450
C3 C5 H11 119.805 C4 C2 H6 121.877
C5 C3 H7 121.050 H8 C4 H9 117.924
H10 C5 H11 117.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability