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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-553.375960
Energy at 298.15K-553.381499
HF Energy-552.512333
Nuclear repulsion energy202.439321
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 CCD/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 3276 3059 5.63      
2 A 3271 3054 3.92      
3 A 3211 2998 4.15      
4 A 3201 2989 5.35      
5 A 3184 2973 0.89      
6 A 3176 2966 1.42      
7 A 1690 1578 30.05      
8 A 1681 1570 21.33      
9 A 1449 1353 5.26      
10 A 1443 1348 4.87      
11 A 1323 1235 2.93      
12 A 1311 1224 9.61      
13 A 1076 1005 5.89      
14 A 1048 979 11.66      
15 A 1019 952 19.67      
16 A 1008 941 28.42      
17 A 963 899 31.78      
18 A 927 865 38.41      
19 A 760 710 10.04      
20 A 709 662 3.74      
21 A 640 597 14.87      
22 A 614 574 11.67      
23 A 462 432 0.37      
24 A 371 346 0.45      
25 A 229 214 0.97      
26 A 147 137 3.16      
27 A 86 81 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 19137.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 17868.5 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 CCD/cc-pVTZ
ABC
0.25688 0.09421 0.07186

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.016 -0.984 0.010
C2 1.076 0.378 0.371
C3 -1.559 -0.195 -0.036
C4 2.251 0.552 -0.227
C5 -1.812 1.109 -0.123
H6 0.746 1.027 1.173
H7 -2.368 -0.912 0.016
H8 2.918 1.340 0.094
H9 2.577 -0.087 -1.035
H10 -1.028 1.848 -0.202
H11 -2.834 1.459 -0.125

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76371.76212.72312.78212.43472.38513.71932.90813.02603.7562
C21.76372.72741.33033.01961.08263.69512.09662.10892.62984.0866
C31.76212.72743.88791.33152.87531.08194.73504.25662.11772.0905
C42.72311.33033.88794.10242.10994.85211.08091.08073.52635.1663
C52.78213.01961.33154.10242.86832.10074.74054.63961.07991.0802
H62.43471.08262.87532.10992.86833.84642.44573.07722.38983.8320
H72.38513.69511.08194.85212.10073.84645.74665.12233.07562.4205
H83.71932.09664.73501.08094.74052.44575.74661.85173.98985.7571
H92.90812.10894.25661.08074.63963.07725.12231.85174.17595.7005
H103.02602.62982.11773.52631.07992.38983.07563.98984.17591.8484
H113.75624.08662.09055.16631.08023.83202.42055.75715.70051.8484

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 122.691 S1 C2 H6 115.521
S1 C3 C5 127.582 S1 C3 H7 111.756
C2 S1 C3 101.348 C2 C4 H8 120.447
C2 C4 H9 121.672 C3 C5 H10 122.509
C3 C5 H11 119.819 C4 C2 H6 121.614
C5 C3 H7 120.662 H8 C4 H9 117.878
H10 C5 H11 117.670
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability