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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-546.468636
Energy at 298.15K-546.473891
HF Energy-546.191821
Nuclear repulsion energy198.962124
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/STO-3G
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 3615 3213 0.16      
2 A 3612 3210 0.12      
3 A 3495 3107 0.38      
4 A 3493 3105 3.07      
5 A 3460 3075 13.25      
6 A 3454 3071 13.34      
7 A 1783 1585 15.99      
8 A 1774 1577 5.68      
9 A 1591 1414 5.99      
10 A 1574 1399 23.47      
11 A 1431 1272 3.17      
12 A 1420 1263 13.96      
13 A 1160 1031 7.52      
14 A 1135 1009 2.21      
15 A 1124 1000 9.77      
16 A 1116 992 10.82      
17 A 962 855 12.99      
18 A 951 845 14.55      
19 A 839 746 11.17      
20 A 793 705 1.18      
21 A 643 572 3.38      
22 A 627 558 2.38      
23 A 495 440 0.85      
24 A 386 343 0.14      
25 A 245 218 0.58      
26 A 125 111 0.97      
27 A 75 67 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 20689.0 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 18390.4 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 MP2=FULL/STO-3G
ABC
0.27119 0.08746 0.06734

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.043 -0.968 0.001
C2 1.070 0.473 0.240
C3 -1.586 -0.241 0.020
C4 2.367 0.523 -0.135
C5 -1.944 1.054 -0.125
H6 0.627 1.325 0.780
H7 -2.377 -0.997 0.148
H8 2.988 1.400 0.091
H9 2.856 -0.304 -0.667
H10 -1.222 1.865 -0.279
H11 -3.002 1.344 -0.089

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.78551.78372.76512.83782.49102.42443.78022.96653.11493.8242
C21.78552.75861.35133.09141.10183.74832.13562.14842.73134.1776
C31.78372.75864.02891.35122.81481.10224.85944.49472.15752.1280
C42.76511.35134.02894.34382.12324.98991.09781.09843.83395.4320
C52.83783.09141.35124.34382.73922.11404.94885.01781.09691.0976
H62.49101.10182.81482.12322.73923.84872.46053.11692.19823.7322
H72.42443.74831.10224.98992.11403.84875.87635.34113.11572.4343
H83.78022.13564.85941.09784.94882.46055.87631.87004.25125.9932
H92.96652.14844.49471.09845.01783.11695.34111.87004.63466.1128
H103.11492.73132.15753.83391.09692.19823.11574.25124.63461.8652
H113.82424.17762.12805.43201.09763.73222.43435.99326.11281.8652

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 123.052 S1 C2 H6 117.278
S1 C3 C5 129.191 S1 C3 H7 112.136
C2 S1 C3 101.228 C2 C4 H8 121.027
C2 C4 H9 122.224 C3 C5 H10 123.262
C3 C5 H11 120.327 C4 C2 H6 119.542
C5 C3 H7 118.657 H8 C4 H9 116.746
H10 C5 H11 116.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability