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

using model chemistry: MP3=FULL/cc-pVTZ

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-553.478908
Energy at 298.15K-553.484504
HF Energy-552.512754
Nuclear repulsion energy203.231325
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/cc-pVTZ
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 3295 3073 5.91      
2 A 3291 3069 3.54      
3 A 3250 3031 2.60      
4 A 3238 3020 4.21      
5 A 3221 3004 0.84      
6 A 3214 2997 1.03      
7 A 1704 1589 32.30      
8 A 1693 1579 26.80      
9 A 1461 1362 5.37      
10 A 1456 1358 5.15      
11 A 1331 1241 2.84      
12 A 1317 1228 8.37      
13 A 1085 1012 6.32      
14 A 1057 986 13.16      
15 A 1033 963 20.85      
16 A 1020 951 32.40      
17 A 984 917 30.05      
18 A 946 882 38.19      
19 A 766 714 11.26      
20 A 715 667 3.95      
21 A 649 605 15.19      
22 A 626 584 12.20      
23 A 468 437 0.46      
24 A 373 348 0.46      
25 A 233 218 1.02      
26 A 153 143 3.43      
27 A 87 81 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 19332.3 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 18029.3 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/cc-pVTZ
ABC
0.26011 0.09475 0.07226

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.017 -0.979 0.012
C2 1.069 0.384 0.360
C3 -1.555 -0.197 -0.034
C4 2.249 0.547 -0.221
C5 -1.809 1.102 -0.123
H6 0.727 1.043 1.139
H7 -2.357 -0.910 0.020
H8 2.908 1.336 0.095
H9 2.583 -0.105 -1.007
H10 -1.028 1.836 -0.205
H11 -2.826 1.450 -0.123

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.75741.75562.71462.77172.42132.37433.70552.89683.01083.7413
C21.75742.71611.32563.00511.07533.67802.08792.09842.61284.0667
C31.75562.71613.88071.32712.84901.07454.72084.25202.10732.0825
C42.71461.32563.88074.09722.10044.83711.07541.07503.52225.1557
C52.77173.00511.32714.09722.83282.09064.72794.64011.07441.0747
H62.42131.07532.84902.10042.83283.81762.43613.06102.34883.7919
H72.37433.67801.07454.83712.09063.81765.72485.10963.05902.4106
H83.70552.08794.72081.07544.72792.43615.72481.84343.97975.7393
H92.89682.09844.25201.07504.64013.06105.10961.84344.17805.6972
H103.01082.61282.10733.52221.07442.34883.05903.97974.17801.8401
H113.74134.06672.08255.15571.07473.79192.41065.73935.69721.8401

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 122.789 S1 C2 H6 115.339
S1 C3 C5 127.537 S1 C3 H7 111.792
C2 S1 C3 101.275 C2 C4 H8 120.465
C2 C4 H9 121.527 C3 C5 H10 122.333
C3 C5 H11 119.870 C4 C2 H6 121.701
C5 C3 H7 120.672 H8 C4 H9 118.005
H10 C5 H11 117.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability