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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-553.369098
Energy at 298.15K-553.374619
HF Energy-552.468312
Nuclear repulsion energy202.281813
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 3283 3283 8.12      
2 A 3280 3280 6.82      
3 A 3221 3221 6.64      
4 A 3208 3208 7.40      
5 A 3191 3191 0.99      
6 A 3185 3185 1.90      
7 A 1695 1695 24.01      
8 A 1685 1685 23.41      
9 A 1451 1451 4.20      
10 A 1449 1449 6.73      
11 A 1335 1335 2.10      
12 A 1329 1329 9.02      
13 A 1088 1088 8.66      
14 A 1064 1064 13.08      
15 A 1010 1010 32.10      
16 A 996 996 39.67      
17 A 926 926 36.59      
18 A 887 887 43.00      
19 A 765 765 7.71      
20 A 716 716 3.84      
21 A 645 645 18.51      
22 A 609 609 16.38      
23 A 464 464 0.32      
24 A 381 381 0.31      
25 A 233 233 1.42      
26 A 142 142 3.92      
27 A 92 92 1.73      

Unscaled Zero Point Vibrational Energy (zpe) 19164.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19164.7 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/6-311G*
ABC
0.24513 0.09640 0.07285

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 -0.018
C2 1.081 0.322 0.421
C3 -1.554 -0.170 -0.020
C4 2.214 0.582 -0.235
C5 -1.760 1.146 -0.126
H6 0.798 0.870 1.316
H7 -2.388 -0.858 0.086
H8 2.900 1.342 0.125
H9 2.489 0.044 -1.135
H10 -0.947 1.852 -0.259
H11 -2.767 1.545 -0.090

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76631.76602.73162.78222.43522.39603.73242.92193.01993.7647
C21.76632.71731.33483.00821.08703.67962.10632.11742.63034.0701
C31.76602.71733.84891.33622.89841.08604.70664.20052.12442.1015
C42.73161.33483.84894.01482.12004.83261.08501.08463.40685.0753
C52.78223.00821.33624.01482.94952.11134.67084.50411.08411.0842
H62.43521.08702.89842.12002.94953.82752.46223.09102.54823.8913
H72.39603.67961.08604.83262.11133.82755.72765.10803.08842.4395
H83.73242.10634.70661.08504.67082.46225.72761.85513.90045.6751
H92.92192.11744.20051.08464.50413.09105.10801.85513.98095.5658
H103.01992.63032.12443.40681.08412.54823.08843.90043.98091.8531
H113.76474.07012.10155.07531.08423.89132.43955.67515.56581.8531

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 122.885 S1 C2 H6 115.097
S1 C3 C5 126.943 S1 C3 H7 112.096
C2 S1 C3 100.576 C2 C4 H8 120.680
C2 C4 H9 121.790 C3 C5 H10 122.406
C3 C5 H11 120.154 C4 C2 H6 121.857
C5 C3 H7 120.960 H8 C4 H9 117.528
H10 C5 H11 117.439
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability