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

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-553.418116
Energy at 298.15K-553.423649
HF Energy-552.479343
Nuclear repulsion energy202.412288
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/6-311G**
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 3296 3296 8.01      
2 A 3291 3291 6.69      
3 A 3234 3234 6.31      
4 A 3221 3221 7.11      
5 A 3203 3203 0.98      
6 A 3196 3196 1.79      
7 A 1691 1691 24.17      
8 A 1681 1681 23.58      
9 A 1447 1447 3.64      
10 A 1444 1444 6.13      
11 A 1326 1326 2.00      
12 A 1320 1320 10.51      
13 A 1078 1078 6.19      
14 A 1052 1052 14.49      
15 A 1013 1013 27.32      
16 A 1002 1002 34.56      
17 A 932 932 29.53      
18 A 891 891 36.34      
19 A 765 765 7.89      
20 A 718 718 4.19      
21 A 643 643 16.44      
22 A 607 607 13.83      
23 A 463 463 0.34      
24 A 378 378 0.33      
25 A 233 233 1.45      
26 A 141 141 3.69      
27 A 92 92 1.56      

Unscaled Zero Point Vibrational Energy (zpe) 19179.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19179.3 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/6-311G**
ABC
0.24547 0.09659 0.07292

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.002 -1.005 -0.013
C2 1.077 0.327 0.416
C3 -1.553 -0.171 -0.024
C4 2.214 0.580 -0.236
C5 -1.759 1.145 -0.125
H6 0.788 0.890 1.299
H7 -2.386 -0.860 0.069
H8 2.896 1.345 0.121
H9 2.495 0.028 -1.126
H10 -0.944 1.851 -0.245
H11 -2.767 1.540 -0.096

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76511.76452.73052.78182.43522.39413.73012.91883.01773.7626
C21.76512.71251.33503.00051.08613.67732.10492.11622.61604.0636
C31.76452.71253.84701.33652.89031.08514.70204.19972.12302.0999
C42.73051.33503.84704.01462.11844.83001.08471.08433.40505.0756
C52.78183.00051.33654.01462.92902.11024.66524.51031.08381.0838
H62.43521.08612.89032.11842.92903.82712.45783.08852.51173.8742
H72.39413.67731.08514.83002.11023.82715.72375.10303.08612.4357
H83.73012.10494.70201.08474.66522.45785.72371.85703.89075.6709
H92.91882.11624.19971.08434.51033.08855.10301.85703.99115.5716
H103.01772.61602.12303.40501.08382.51173.08613.89073.99111.8553
H113.76264.06362.09995.07561.08383.87422.43575.67095.57161.8553

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 122.868 S1 C2 H6 115.243
S1 C3 C5 127.005 S1 C3 H7 112.102
C2 S1 C3 100.439 C2 C4 H8 120.545
C2 C4 H9 121.677 C3 C5 H10 122.260
C3 C5 H11 120.009 C4 C2 H6 121.740
C5 C3 H7 120.893 H8 C4 H9 117.776
H10 C5 H11 117.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability