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

using model chemistry: MP3=FULL/6-31G**

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/6-31G**
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-553.170816
Energy at 298.15K-553.176378
HF Energy-552.428874
Nuclear repulsion energy202.437040
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/6-31G**
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 3359 3359 8.90      
2 A 3355 3355 6.98      
3 A 3291 3291 7.17      
4 A 3279 3279 6.76      
5 A 3263 3263 1.40      
6 A 3256 3256 2.12      
7 A 1730 1730 21.12      
8 A 1720 1720 17.43      
9 A 1483 1483 3.85      
10 A 1478 1478 5.66      
11 A 1353 1353 2.82      
12 A 1345 1345 10.35      
13 A 1100 1100 6.50      
14 A 1074 1074 11.52      
15 A 1035 1035 20.60      
16 A 1021 1021 34.08      
17 A 953 953 26.90      
18 A 917 917 32.48      
19 A 774 774 7.68      
20 A 723 723 3.19      
21 A 649 649 13.71      
22 A 620 620 10.62      
23 A 470 470 0.39      
24 A 380 380 0.54      
25 A 234 234 1.34      
26 A 142 142 3.55      
27 A 91 91 1.44      

Unscaled Zero Point Vibrational Energy (zpe) 19546.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19546.7 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/6-31G**
ABC
0.25113 0.09531 0.07228

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.008 -0.996 -0.005
C2 1.075 0.353 0.391
C3 -1.557 -0.183 -0.024
C4 2.237 0.567 -0.225
C5 -1.786 1.127 -0.128
H6 0.758 0.961 1.227
H7 -2.377 -0.880 0.066
H8 2.905 1.343 0.114
H9 2.553 -0.028 -1.068
H10 -0.991 1.847 -0.244
H11 -2.795 1.504 -0.103

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76491.76452.73112.78282.43082.38963.72512.92243.02293.7581
C21.76492.71781.33273.00831.08083.67992.09902.11132.62684.0678
C31.76452.71783.87281.33392.86891.08004.71784.24332.11832.0939
C42.73111.33273.87284.06252.10984.84451.07881.07873.47235.1203
C52.78283.00831.33394.06252.88612.10154.70164.58691.07811.0781
H62.43081.08082.86892.10982.88613.81602.44823.07642.45033.8325
H72.38963.67991.08004.84452.10153.81605.73105.12993.07422.4260
H83.72512.09904.71781.07884.70162.44825.73101.84433.94445.7067
H92.92242.11134.24331.07874.58693.07645.12991.84434.09285.6463
H103.02292.62682.11833.47231.07812.45033.07423.94444.09281.8421
H113.75814.06782.09395.12031.07813.83252.42605.70675.64631.8421

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 123.084 S1 C2 H6 115.217
S1 C3 C5 127.272 S1 C3 H7 112.040
C2 S1 C3 100.714 C2 C4 H8 120.650
C2 C4 H9 121.864 C3 C5 H10 122.508
C3 C5 H11 120.110 C4 C2 H6 121.542
C5 C3 H7 120.688 H8 C4 H9 117.483
H10 C5 H11 117.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability