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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-553.155356
Energy at 298.15K-553.160869
HF Energy-552.435466
Nuclear repulsion energy201.795548
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/6-31+G**
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 3331 3138 8.52      
2 A 3325 3133 6.82      
3 A 3259 3071 6.70      
4 A 3248 3060 7.18      
5 A 3235 3048 1.68      
6 A 3226 3040 2.78      
7 A 1706 1607 27.32      
8 A 1697 1599 22.32      
9 A 1471 1386 5.28      
10 A 1465 1381 6.39      
11 A 1345 1268 2.09      
12 A 1339 1261 8.99      
13 A 1093 1030 7.10      
14 A 1067 1006 10.65      
15 A 1014 955 24.00      
16 A 1005 947 38.48      
17 A 940 885 33.11      
18 A 904 851 42.62      
19 A 768 724 8.22      
20 A 716 675 3.58      
21 A 641 604 17.66      
22 A 606 571 15.15      
23 A 465 438 0.35      
24 A 378 357 0.53      
25 A 229 215 1.11      
26 A 133 125 2.62      
27 A 94 89 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 19348.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 18232.5 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 CCD/6-31+G**
ABC
0.24911 0.09462 0.07186

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.010 -0.998 0.001
C2 1.083 0.351 0.398
C3 -1.558 -0.184 -0.036
C4 2.239 0.573 -0.238
C5 -1.798 1.131 -0.120
H6 0.786 0.948 1.253
H7 -2.378 -0.890 0.018
H8 2.914 1.346 0.103
H9 2.540 -0.012 -1.097
H10 -1.009 1.866 -0.197
H11 -2.817 1.493 -0.117

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76851.76712.73722.79602.44002.39083.73332.92873.04633.7698
C21.76852.72881.33803.02901.08413.69602.10492.11862.65014.0956
C31.76712.72883.87661.33942.90421.08334.72834.23582.12802.0987
C42.73721.33803.87664.07702.11544.84971.08181.08163.49615.1400
C52.79603.02901.33944.07702.93182.10664.72224.59061.08071.0811
H62.44001.08412.90422.11542.93183.86152.45143.08512.48323.8927
H72.39083.69601.08334.84972.10663.86155.74565.11823.08402.4265
H83.73332.10494.72831.08184.72222.45145.74561.85053.96885.7368
H92.92872.11864.23581.08164.59063.08515.11821.85054.11435.6490
H103.04632.65012.12803.49611.08072.48323.08403.96884.11431.8472
H113.76984.09562.09875.14001.08113.89272.42655.73685.64901.8472

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 122.954 S1 C2 H6 115.502
S1 C3 C5 127.791 S1 C3 H7 111.769
C2 S1 C3 101.034 C2 C4 H8 120.517
C2 C4 H9 121.873 C3 C5 H10 122.749
C3 C5 H11 119.854 C4 C2 H6 121.350
C5 C3 H7 120.440 H8 C4 H9 117.607
H10 C5 H11 117.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability