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

using model chemistry: MP3=FULL/3-21G*

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 MP3=FULL/3-21G*
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3=FULL/3-21G*
 hartrees
Energy at 0K-550.251318
Energy at 298.15K-550.256868
HF Energy-549.716147
Nuclear repulsion energy201.512304
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 MP3=FULL/3-21G*
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 3259 3259 9.87      
2 A 3255 3255 7.42      
3 A 3202 3202 5.60      
4 A 3192 3192 5.46      
5 A 3176 3176 1.22      
6 A 3169 3169 1.88      
7 A 1685 1685 15.79      
8 A 1676 1676 14.56      
9 A 1503 1503 3.75      
10 A 1500 1500 5.72      
11 A 1370 1370 2.02      
12 A 1365 1365 8.57      
13 A 1126 1126 8.72      
14 A 1105 1105 9.06      
15 A 1033 1033 22.66      
16 A 1020 1020 40.62      
17 A 980 980 36.77      
18 A 948 948 43.99      
19 A 745 745 6.70      
20 A 693 693 1.09      
21 A 656 656 18.41      
22 A 626 626 13.33      
23 A 470 470 0.42      
24 A 393 393 0.57      
25 A 233 233 1.08      
26 A 139 139 3.09      
27 A 78 78 1.53      

Unscaled Zero Point Vibrational Energy (zpe) 19297.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19297.6 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 MP3=FULL/3-21G*
ABC
0.24202 0.09597 0.07235

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.002 -1.012 -0.011
C2 1.088 0.323 0.424
C3 -1.564 -0.167 -0.032
C4 2.219 0.583 -0.243
C5 -1.757 1.155 -0.119
H6 0.806 0.881 1.314
H7 -2.403 -0.855 0.037
H8 2.910 1.348 0.099
H9 2.495 0.038 -1.141
H10 -0.935 1.858 -0.216
H11 -2.759 1.572 -0.106

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.77751.77642.74372.79082.44792.40713.74992.93463.02503.7806
C21.77752.73511.33813.01311.08783.70462.11572.12352.61834.0792
C31.77642.73513.86201.33892.92001.08714.72544.21242.12852.1117
C42.74371.33813.86204.01812.12334.84831.08661.08633.40155.0769
C52.79083.01311.33894.01812.94892.11694.67564.51271.08581.0859
H62.44791.08782.92002.12332.94893.86542.47403.09682.51463.8989
H72.40713.70461.08714.84832.11693.86545.75205.11603.09492.4573
H83.74992.11574.72541.08664.67562.47405.75201.85153.89095.6769
H92.93462.12354.21241.08634.51273.09685.11601.85153.99115.5702
H103.02502.61832.12853.40151.08582.51463.09493.89093.99111.8497
H113.78064.07922.11175.07691.08593.89892.45735.67695.57021.8497

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 122.820 S1 C2 H6 115.250
S1 C3 C5 126.662 S1 C3 H7 112.159
C2 S1 C3 100.637 C2 C4 H8 121.165
C2 C4 H9 121.959 C3 C5 H10 122.426
C3 C5 H11 120.770 C4 C2 H6 121.818
C5 C3 H7 121.180 H8 C4 H9 116.874
H10 C5 H11 116.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability