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

using model chemistry: MP2=FULL/cc-pVDZ

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 MP2=FULL/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-553.137358
Energy at 298.15K-553.142844
HF Energy-552.448394
Nuclear repulsion energy201.343986
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 MP2=FULL/cc-pVDZ
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 3314 3149 3.45      
2 A 3311 3147 2.79      
3 A 3227 3067 5.07      
4 A 3213 3054 5.76      
5 A 3204 3045 0.53      
6 A 3196 3038 1.10      
7 A 1654 1572 28.32      
8 A 1644 1562 22.37      
9 A 1419 1349 4.03      
10 A 1415 1345 5.79      
11 A 1294 1230 2.07      
12 A 1283 1220 11.18      
13 A 1058 1005 6.53      
14 A 1030 979 14.31      
15 A 1001 952 22.74      
16 A 987 938 34.09      
17 A 919 874 25.27      
18 A 877 834 31.77      
19 A 759 722 9.72      
20 A 713 678 5.09      
21 A 632 601 13.39      
22 A 608 578 10.59      
23 A 458 435 0.23      
24 A 369 351 0.54      
25 A 232 220 0.96      
26 A 150 142 3.76      
27 A 87 83 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 19026.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 18082.9 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 MP2=FULL/cc-pVDZ
ABC
0.24884 0.09461 0.07169

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.010 -0.999 0.000
C2 1.068 0.362 0.389
C3 -1.561 -0.191 -0.028
C4 2.250 0.564 -0.228
C5 -1.792 1.135 -0.130
H6 0.743 0.994 1.225
H7 -2.393 -0.900 0.050
H8 2.923 1.353 0.118
H9 2.568 -0.056 -1.071
H10 -0.982 1.860 -0.240
H11 -2.820 1.506 -0.111

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76721.76662.74042.79572.45122.40603.74592.92863.03533.7809
C21.76722.71891.34833.00781.09723.70012.12062.13442.61574.0834
C31.76662.71893.88981.34972.87771.09604.74494.26062.14182.1149
C42.74041.34833.88984.08292.13734.87621.09371.09353.48175.1574
C52.79573.00781.34974.08292.87752.12914.72704.61661.09291.0929
H62.45121.09722.87772.13732.87753.84752.47183.11522.42273.8388
H72.40603.70011.09604.87622.12913.84755.77475.15563.11322.4490
H83.74592.12064.74491.09374.72702.47185.77471.87753.95435.7496
H92.92862.13444.26061.09354.61663.11525.15561.87754.11875.6911
H103.03532.61572.14183.48171.09292.42273.11323.95434.11871.8758
H113.78094.08342.11495.15741.09293.83882.44905.74965.69111.8758

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 122.621 S1 C2 H6 115.696
S1 C3 C5 127.050 S1 C3 H7 112.256
C2 S1 C3 100.601 C2 C4 H8 120.181
C2 C4 H9 121.529 C3 C5 H10 122.177
C3 C5 H11 119.593 C4 C2 H6 121.512
C5 C3 H7 120.694 H8 C4 H9 118.284
H10 C5 H11 118.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability