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

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD=FULL/6-31G*
 hartrees
Energy at 0K-553.129708
Energy at 298.15K-553.135204
HF Energy-552.417240
Nuclear repulsion energy201.729795
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=FULL/6-31G*
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 3114 9.28      
2 A 3275 3110 7.20      
3 A 3215 3053 7.19      
4 A 3206 3046 7.08      
5 A 3192 3032 1.86      
6 A 3185 3025 2.88      
7 A 1702 1617 20.26      
8 A 1695 1610 14.70      
9 A 1464 1391 4.08      
10 A 1459 1386 4.72      
11 A 1340 1273 2.74      
12 A 1331 1265 10.14      
13 A 1091 1037 8.66      
14 A 1066 1012 9.79      
15 A 1015 964 22.44      
16 A 1002 952 36.85      
17 A 944 897 28.45      
18 A 910 864 35.12      
19 A 767 729 6.78      
20 A 716 681 2.64      
21 A 643 610 14.43      
22 A 613 582 11.07      
23 A 466 442 0.37      
24 A 379 360 0.51      
25 A 231 220 1.23      
26 A 138 131 3.45      
27 A 90 85 1.45      

Unscaled Zero Point Vibrational Energy (zpe) 19206.3 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 18242.1 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=FULL/6-31G*
ABC
0.24914 0.09471 0.07192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.008 -0.998 -0.007
C2 1.081 0.348 0.400
C3 -1.561 -0.182 -0.023
C4 2.239 0.571 -0.229
C5 -1.791 1.131 -0.128
H6 0.773 0.945 1.257
H7 -2.386 -0.886 0.068
H8 2.919 1.347 0.115
H9 2.548 -0.014 -1.092
H10 -0.993 1.859 -0.246
H11 -2.809 1.512 -0.104

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76891.76872.73692.79052.44092.39853.74032.93213.03763.7743
C21.76892.72791.33673.02371.08933.69572.11132.12322.64694.0916
C31.76872.72793.87971.33762.89061.08874.73594.24892.13082.1056
C42.73691.33673.87974.07032.12134.85901.08751.08723.48005.1365
C52.79053.02371.33764.07032.92002.11244.72144.59001.08641.0868
H62.44091.08932.89062.12132.92003.84032.46453.09672.49273.8731
H72.39853.69571.08874.85902.11243.84035.75675.14343.09462.4408
H83.74032.11134.73591.08754.72142.46455.75671.85653.96245.7344
H92.93212.12324.24891.08724.59003.09675.14341.85654.09485.6568
H103.03762.64692.13083.48001.08642.49273.09463.96244.09481.8538
H113.77434.09162.10565.13651.08683.87312.44085.73445.65681.8538

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 122.988 S1 C2 H6 115.229
S1 C3 C5 127.331 S1 C3 H7 111.947
C2 S1 C3 100.908 C2 C4 H8 120.788
C2 C4 H9 121.975 C3 C5 H10 122.709
C3 C5 H11 120.216 C4 C2 H6 121.618
C5 C3 H7 120.722 H8 C4 H9 117.234
H10 C5 H11 117.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability