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

using model chemistry: CCD/3-21G*

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/3-21G*
Rotational Constants (cm-1) from geometry optimized at CCD/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-550.245889
Energy at 298.15K-550.251390
HF Energy-549.715354
Nuclear repulsion energy201.045661
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/3-21G*
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 3226 3086 9.86      
2 A 3221 3081 8.01      
3 A 3167 3029 6.24      
4 A 3159 3022 5.95      
5 A 3144 3007 1.66      
6 A 3136 3000 2.49      
7 A 1666 1594 13.91      
8 A 1660 1587 10.44      
9 A 1489 1425 4.04      
10 A 1486 1422 5.06      
11 A 1360 1301 2.08      
12 A 1355 1296 8.20      
13 A 1117 1069 8.27      
14 A 1096 1049 7.89      
15 A 1019 975 21.05      
16 A 1006 963 35.85      
17 A 974 931 36.26      
18 A 945 904 42.05      
19 A 739 707 5.56      
20 A 688 658 0.72      
21 A 648 620 17.21      
22 A 616 590 12.59      
23 A 465 445 0.34      
24 A 390 373 0.51      
25 A 230 220 0.91      
26 A 133 127 2.53      
27 A 77 73 1.34      

Unscaled Zero Point Vibrational Energy (zpe) 19106.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 18275.8 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/3-21G*
ABC
0.24006 0.09565 0.07209

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.002 -1.016 -0.012
C2 1.093 0.317 0.430
C3 -1.566 -0.166 -0.032
C4 2.220 0.588 -0.246
C5 -1.759 1.160 -0.118
H6 0.821 0.865 1.333
H7 -2.409 -0.854 0.034
H8 2.914 1.353 0.099
H9 2.488 0.054 -1.156
H10 -0.936 1.865 -0.210
H11 -2.764 1.578 -0.106

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.78101.77992.75042.79812.45422.41233.75882.94213.03503.7896
C21.78102.74171.34163.02411.09033.71342.12092.12882.63134.0933
C31.77992.74173.86581.34212.93601.08994.73204.21302.13392.1164
C42.75041.34163.86584.02142.12734.85581.08931.08883.40425.0829
C52.79813.02411.34214.02142.97422.12104.68174.51001.08811.0886
H62.45421.09032.93602.12732.97423.88182.47793.10352.54263.9278
H72.41233.71341.08994.85582.12103.88185.76225.12073.10192.4608
H83.75882.12094.73201.08934.68172.47795.76221.85613.89575.6860
H92.94212.12884.21301.08884.51003.10355.12071.85613.98775.5689
H103.03502.63132.13393.40421.08812.54263.10193.89573.98771.8538
H113.78964.09332.11645.08291.08863.92782.46085.68605.56891.8538

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 122.859 S1 C2 H6 115.344
S1 C3 C5 126.777 S1 C3 H7 112.153
C2 S1 C3 100.700 C2 C4 H8 121.146
C2 C4 H9 121.954 C3 C5 H10 122.484
C3 C5 H11 120.728 C4 C2 H6 121.688
C5 C3 H7 121.069 H8 C4 H9 116.898
H10 C5 H11 116.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability