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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-553.175084
Energy at 298.15K-553.180528
HF Energy-552.448454
Nuclear repulsion energy200.318204
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 CCSD/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 3279 3106 6.96      
2 A 3274 3102 5.15      
3 A 3206 3037 6.10      
4 A 3196 3028 6.76      
5 A 3180 3012 1.46      
6 A 3173 3005 2.24      
7 A 1678 1590 26.37      
8 A 1671 1583 17.11      
9 A 1427 1352 4.45      
10 A 1421 1346 4.64      
11 A 1303 1234 2.45      
12 A 1292 1224 12.88      
13 A 1062 1006 7.16      
14 A 1035 981 9.56      
15 A 998 945 20.77      
16 A 986 934 32.22      
17 A 930 881 23.22      
18 A 893 846 29.74      
19 A 751 712 9.37      
20 A 702 665 3.89      
21 A 626 593 13.21      
22 A 600 568 9.68      
23 A 456 432 0.25      
24 A 368 349 0.47      
25 A 226 214 0.92      
26 A 138 131 3.08      
27 A 84 80 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 18976.4 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 17976.4 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 CCSD/cc-pVDZ
ABC
0.24911 0.09280 0.07066

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.014 -0.998 0.003
C2 1.085 0.370 0.388
C3 -1.572 -0.193 -0.028
C4 2.266 0.565 -0.231
C5 -1.820 1.128 -0.129
H6 0.762 1.008 1.222
H7 -2.396 -0.914 0.042
H8 2.945 1.357 0.106
H9 2.587 -0.061 -1.071
H10 -1.022 1.871 -0.227
H11 -2.854 1.490 -0.117

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.77991.77862.75102.81122.46382.41223.76112.94103.05923.7989
C21.77992.74761.34723.04671.09853.72702.12412.13802.65894.1265
C31.77862.74763.91681.34822.90741.09784.77714.28932.14572.1178
C42.75101.34723.91684.12582.13754.89871.09641.09623.53725.2041
C52.81123.04671.34824.12582.91702.12904.77654.66111.09531.0956
H62.46381.09852.90742.13752.91703.88132.47633.11972.45543.8867
H72.41223.72701.09784.89872.12903.88135.80455.17673.11802.4524
H83.76112.12414.77711.09644.77652.47635.80451.87784.01365.8052
H92.94102.13804.28931.09624.66113.11975.17671.87784.17955.7378
H103.05922.65892.14573.53721.09532.45543.11804.01364.17951.8754
H113.79894.12652.11785.20411.09563.88672.45245.80525.73781.8754

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 122.617 S1 C2 H6 115.696
S1 C3 C5 127.532 S1 C3 H7 111.799
C2 S1 C3 101.089 C2 C4 H8 120.395
C2 C4 H9 121.755 C3 C5 H10 122.490
C3 C5 H11 119.776 C4 C2 H6 121.517
C5 C3 H7 120.668 H8 C4 H9 117.845
H10 C5 H11 117.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability