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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A
1 2 yes C1 1A

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-553.223373
Energy at 298.15K-553.228586
Nuclear repulsion energy199.307987
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 MP2/6-31G(2df,p)
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 3319 3135 1.56      
2 A 3238 3058 2.08      
3 A 3214 3036 0.30      
4 A 1655 1563 3.27      
5 A 1433 1353 8.11      
6 A 1308 1235 0.95      
7 A 1064 1005 0.29      
8 A 1014 957 4.76      
9 A 926 875 14.08      
10 A 752 711 0.03      
11 A 635 600 8.08      
12 A 386 364 0.27      
13 A 184 174 0.00      
14 A 67 63 0.12      
15 A 3319 3135 1.34      
16 A 3235 3055 8.71      
17 A 3214 3036 0.95      
18 A 1639 1548 55.25      
19 A 1427 1348 3.42      
20 A 1294 1222 17.25      
21 A 1044 986 8.26      
22 A 1004 948 62.36      
23 A 926 874 40.45      
24 A 756 714 17.09      
25 A 604 571 13.45      
26 A 393 371 1.73      
27 A 64 60 2.73      

Unscaled Zero Point Vibrational Energy (zpe) 19055.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 17997.7 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 MP2/6-31G(2df,p)
ABC
0.54894 0.06822 0.06251

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-553.225518
Energy at 298.15K-553.231050
HF Energy-552.444125
Nuclear repulsion energy202.954138
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 MP2/6-31G(2df,p)
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 3322 3138 1.72      
2 A 3318 3134 1.23      
3 A 3242 3062 3.28      
4 A 3229 3050 3.67      
5 A 3219 3040 0.45      
6 A 3212 3033 0.23      
7 A 1650 1559 23.78      
8 A 1640 1549 19.18      
9 A 1434 1354 4.24      
10 A 1430 1351 5.43      
11 A 1309 1236 3.16      
12 A 1296 1225 10.02      
13 A 1067 1008 4.55      
14 A 1039 981 16.93      
15 A 1020 963 21.76      
16 A 1004 948 25.59      
17 A 942 890 26.22      
18 A 902 852 31.04      
19 A 765 723 8.73      
20 A 718 678 4.65      
21 A 643 607 13.14      
22 A 618 583 9.80      
23 A 460 434 0.33      
24 A 370 349 0.53      
25 A 238 225 1.25      
26 A 153 145 4.27      
27 A 88 84 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 19163.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 18099.8 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 MP2/6-31G(2df,p)
ABC
0.25315 0.09606 0.07279

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.009 -0.990 0.001
C2 1.061 0.362 0.384
C3 -1.552 -0.190 -0.030
C4 2.234 0.558 -0.225
C5 -1.776 1.126 -0.127
H6 0.728 0.986 1.208
H7 -2.374 -0.894 0.049
H8 2.904 1.339 0.112
H9 2.553 -0.061 -1.054
H10 -0.972 1.841 -0.237
H11 -2.789 1.504 -0.109

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.75521.75512.72002.77152.42482.38543.71702.90653.00613.7504
C21.75522.70251.33682.98191.08563.67212.10392.11532.58974.0461
C31.75512.70253.86471.33802.84891.08464.71344.23342.12242.0988
C42.72001.33683.86474.05132.12244.83891.08271.08233.45355.1132
C52.77152.98191.33804.05132.84162.11354.69084.58341.08171.0819
H62.42481.08562.84892.12242.84163.80802.46143.08892.38993.7919
H72.38543.67211.08464.83892.11353.80805.73085.11693.08652.4385
H83.71702.10394.71341.08274.69082.46145.73081.85523.92405.7000
H92.90652.11534.23341.08234.58343.08895.11691.85524.08805.6466
H103.00612.58972.12243.45351.08172.38993.08653.92404.08801.8528
H113.75044.04612.09885.11321.08193.79192.43855.70005.64661.8528

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 122.634 S1 C2 H6 115.171
S1 C3 C5 126.751 S1 C3 H7 112.117
C2 S1 C3 100.688 C2 C4 H8 120.453
C2 C4 H9 121.595 C3 C5 H10 122.243
C3 C5 H11 119.925 C4 C2 H6 122.025
C5 C3 H7 121.131 H8 C4 H9 117.945
H10 C5 H11 117.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability