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

using model chemistry: MP3=FULL/6-31G*

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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-553.117327
Energy at 298.15K-553.122650
HF Energy-552.417856
Nuclear repulsion energy198.764794
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 MP3=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 3305 3102 8.19      
2 A 3242 3042 6.04      
3 A 3216 3017 0.49      
4 A 1726 1619 4.72      
5 A 1472 1381 7.45      
6 A 1347 1264 1.75      
7 A 1094 1027 0.15      
8 A 1020 957 12.81      
9 A 943 885 21.68      
10 A 767 720 1.28      
11 A 645 605 13.14      
12 A 387 363 0.28      
13 A 208 195 0.01      
14 A 81 76 0.16      
15 B 3305 3101 6.57      
16 B 3239 3039 10.65      
17 B 3216 3017 2.05      
18 B 1710 1605 42.21      
19 B 1465 1375 3.65      
20 B 1337 1254 17.38      
21 B 1078 1011 5.62      
22 B 1012 950 66.21      
23 B 943 884 39.37      
24 B 758 711 8.29      
25 B 619 581 13.74      
26 B 412 387 0.94      
27 B 69 65 3.04      

Unscaled Zero Point Vibrational Energy (zpe) 19307.7 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 18116.4 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 MP3=FULL/6-31G*
ABC
0.50061 0.06867 0.06317

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.631
C2 0.005 1.360 -0.495
C3 -0.005 -1.360 -0.495
C4 0.000 2.638 -0.106
C5 0.000 -2.638 -0.106
H6 0.019 1.088 -1.548
H7 -0.019 -1.088 -1.548
H8 -0.040 3.435 -0.840
H9 -0.000 2.935 0.939
H10 0.040 -3.435 -0.840
H11 0.000 -2.935 0.939

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76601.76602.73942.73942.43572.43573.73742.95073.73742.9507
C21.76602.72091.33594.01771.08752.66582.10382.12954.80834.5282
C31.76602.72094.01771.33592.66581.08754.80834.52822.10382.1295
C42.73941.33594.01775.27682.11713.99621.08461.08626.11815.6701
C52.73944.01771.33595.27683.99622.11716.11815.67011.08461.0862
H62.43571.08752.66582.11713.99622.17732.45173.09744.57874.7297
H72.43572.66581.08753.99622.11712.17734.57874.72972.45173.0974
H83.73742.10384.80831.08466.11812.45174.57871.84926.87096.6139
H92.95072.12954.52821.08625.67013.09744.72971.84926.61395.8692
H103.73744.80832.10386.11811.08464.57872.45176.87096.61391.8492
H112.95074.52822.12955.67011.08624.72973.09746.61395.86921.8492

picture of Divinyl sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 C4 123.453 S1 C2 H6 115.128
S1 C3 C5 123.453 S1 C3 H7 115.128
C2 S1 C3 100.776 C2 C4 H8 120.376
C2 C4 H9 122.758 C3 C5 H10 120.376
C3 C5 H11 122.758 C4 C2 H6 121.418
C5 C3 H7 121.418 H8 C4 H9 116.832
H10 C5 H11 116.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-553.118403
Energy at 298.15K-553.123935
HF Energy-552.417692
Nuclear repulsion energy202.148368
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 MP3=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 3310 3106 7.89      
2 A 3306 3102 6.14      
3 A 3249 3048 6.36      
4 A 3237 3037 6.09      
5 A 3222 3024 0.94      
6 A 3216 3017 1.53      
7 A 1721 1614 21.31      
8 A 1711 1606 17.79      
9 A 1474 1383 3.93      
10 A 1470 1379 5.03      
11 A 1348 1265 2.73      
12 A 1340 1257 9.83      
13 A 1098 1030 8.53      
14 A 1072 1006 11.13      
15 A 1025 961 22.83      
16 A 1011 949 38.48      
17 A 949 890 30.86      
18 A 913 857 37.21      
19 A 773 725 7.28      
20 A 722 677 2.96      
21 A 649 609 14.96      
22 A 619 581 11.86      
23 A 470 441 0.38      
24 A 382 358 0.54      
25 A 233 219 1.30      
26 A 141 132 3.70      
27 A 90 84 1.50      

Unscaled Zero Point Vibrational Energy (zpe) 19374.8 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 18179.4 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 MP3=FULL/6-31G*
ABC
0.24998 0.09520 0.07224

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.008 -0.997 -0.008
C2 1.078 0.348 0.399
C3 -1.559 -0.181 -0.022
C4 2.235 0.569 -0.228
C5 -1.784 1.130 -0.129
H6 0.767 0.944 1.252
H7 -2.383 -0.882 0.074
H8 2.913 1.343 0.116
H9 2.544 -0.016 -1.087
H10 -0.985 1.853 -0.252
H11 -2.798 1.514 -0.101

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76631.76612.73152.78352.43582.39493.73292.92563.02733.7662
C21.76632.72251.33343.01381.08703.68792.10652.11842.63544.0787
C31.76612.72253.87251.33462.88131.08614.72684.24172.12582.1014
C42.73151.33343.87254.05872.11774.84981.08531.08503.46595.1220
C52.78353.01381.33464.05872.90692.10904.70834.57831.08441.0846
H62.43581.08702.88132.11772.90693.82742.46083.09082.48163.8558
H72.39493.68791.08614.84982.10903.82745.74505.13533.08862.4380
H83.73292.10654.72681.08534.70832.46085.74501.85293.94835.7177
H92.92562.11844.24171.08504.57833.09085.13531.85294.07925.6431
H103.02732.63542.12583.46591.08442.48163.08863.94834.07921.8504
H113.76624.07872.10145.12201.08463.85582.43805.71775.64311.8504

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 122.961 S1 C2 H6 115.142
S1 C3 C5 127.154 S1 C3 H7 111.993
C2 S1 C3 100.837 C2 C4 H8 120.783
C2 C4 H9 121.969 C3 C5 H10 122.649
C3 C5 H11 120.243 C4 C2 H6 121.735
C5 C3 H7 120.853 H8 C4 H9 117.244
H10 C5 H11 117.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability