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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-553.433693
Energy at 298.15K 
HF Energy-552.510978
Nuclear repulsion energy199.938061
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/cc-pVTZ
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 3296 3130 3.65      
2 A 3230 3066 2.06      
3 A 3210 3047 3.45      
4 A 1668 1584 2.93      
5 A 1444 1371 9.46      
6 A 1324 1257 0.32      
7 A 1074 1019 0.14      
8 A 997 946 0.00      
9 A 913 867 0.00      
10 A 742 704 0.54      
11 A 633 601 0.00      
12 A 411 390 0.51      
13 A 179 170 0.19      
14 A 15i 14i 0.00      
15 B 3297 3130 0.22      
16 B 3229 3066 3.12      
17 B 3210 3048 0.49      
18 B 1646 1563 121.01      
19 B 1435 1363 10.08      
20 B 1287 1222 12.00      
21 B 1041 988 24.43      
22 B 1004 953 51.75      
23 B 914 868 69.08      
24 B 763 725 38.13      
25 B 571 542 22.55      
26 B 387 367 4.25      
27 B 21i 20i 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 18934.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 17976.4 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/cc-pVTZ
ABC
0.63818 0.06728 0.06086

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.636
C2 0.011 1.338 -0.493
C3 -0.011 -1.338 -0.493
C4 0.000 2.613 -0.112
C5 0.000 -2.613 -0.112
H6 0.030 1.060 -1.534
H7 -0.030 -1.060 -1.534
H8 -0.037 3.395 -0.850
H9 -0.006 2.905 0.924
H10 0.037 -3.395 -0.850
H11 0.006 -2.905 0.924

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.75071.75072.71812.71812.41512.41513.70582.91973.70582.9197
C21.75072.67661.33073.96981.07772.61512.08772.11304.74644.4741
C31.75072.67663.96981.33072.61511.07774.74644.47412.08772.1130
C42.71811.33073.96985.22652.10573.93931.07561.07676.05315.6151
C52.71813.96981.33075.22653.93932.10576.05315.61511.07561.0767
H62.41511.07772.61512.10573.93932.12162.43313.07384.50704.6659
H72.41512.61511.07773.93932.10572.12164.50704.66592.43313.0738
H83.70582.08774.74641.07566.05312.43314.50701.84106.78956.5453
H92.91972.11304.47411.07675.61513.07384.66591.84106.54535.8109
H103.70584.74642.08776.05311.07564.50702.43316.78956.54531.8410
H112.91974.47412.11305.61511.07674.66593.07386.54535.81091.8410

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 123.223 S1 C2 H6 115.199
S1 C3 C5 123.223 S1 C3 H7 115.199
C2 S1 C3 99.718 C2 C4 H8 119.990
C2 C4 H9 122.378 C3 C5 H10 119.990
C3 C5 H11 122.378 C4 C2 H6 121.578
C5 C3 H7 121.578 H8 C4 H9 117.600
H10 C5 H11 117.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-553.435735
Energy at 298.15K-553.441314
HF Energy-552.511936
Nuclear repulsion energy203.730108
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/cc-pVTZ
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 3294 3127 3.03      
2 A 3292 3125 1.95      
3 A 3232 3068 2.93      
4 A 3218 3056 4.27      
5 A 3209 3047 0.74      
6 A 3200 3038 1.13      
7 A 1657 1573 32.53      
8 A 1646 1563 27.12      
9 A 1440 1367 4.89      
10 A 1436 1363 6.53      
11 A 1310 1244 2.43      
12 A 1297 1231 7.53      
13 A 1071 1017 5.56      
14 A 1043 990 15.16      
15 A 1019 967 23.02      
16 A 1004 954 34.51      
17 A 956 907 28.60      
18 A 915 868 36.56      
19 A 766 727 10.93      
20 A 719 683 4.95      
21 A 646 613 14.81      
22 A 623 591 12.60      
23 A 463 440 0.41      
24 A 371 352 0.51      
25 A 239 227 1.02      
26 A 160 151 3.85      
27 A 87 83 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 19154.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 18185.7 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=FULL/cc-pVTZ
ABC
0.25759 0.09626 0.07301

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.013 -0.984 0.009
C2 1.054 0.375 0.366
C3 -1.546 -0.195 -0.034
C4 2.236 0.550 -0.221
C5 -1.784 1.113 -0.124
H6 0.712 1.025 1.155
H7 -2.360 -0.898 0.024
H8 2.893 1.338 0.106
H9 2.565 -0.092 -1.018
H10 -0.990 1.833 -0.215
H11 -2.798 1.472 -0.118

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.74871.74782.71072.76472.41652.37463.70052.89182.99873.7348
C21.74872.69181.33132.97271.07813.65972.09202.10212.57704.0341
C31.74782.69183.85961.33282.82921.07704.69854.22872.11102.0865
C42.71071.33133.85964.06042.10744.82521.07641.07603.47235.1190
C52.76472.97271.33284.06042.80612.09764.68784.60081.07541.0758
H62.41651.07812.82922.10742.80613.79722.44013.06712.32983.7608
H72.37463.65971.07704.82522.09763.79725.70975.09823.06502.4145
H83.70052.09204.69851.07644.68782.44015.70971.84893.92775.6969
H92.89182.10214.22871.07604.60083.06715.09821.84894.12265.6587
H102.99872.57702.11103.47231.07542.32983.06503.92774.12261.8460
H113.73484.03412.08655.11901.07583.76082.41455.69695.65871.8460

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 122.733 S1 C2 H6 115.429
S1 C3 C5 127.130 S1 C3 H7 112.223
C2 S1 C3 100.681 C2 C4 H8 120.283
C2 C4 H9 121.307 C3 C5 H10 122.103
C3 C5 H11 119.676 C4 C2 H6 121.656
C5 C3 H7 120.648 H8 C4 H9 118.406
H10 C5 H11 118.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability