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

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-553.177197
Energy at 298.15K-553.182498
HF Energy-552.479072
Nuclear repulsion energy199.034361
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 MP2/6-311G**
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 3287 3123 5.50      
2 A 3207 3047 6.00      
3 A 3182 3024 0.60      
4 A 1650 1568 4.89      
5 A 1429 1358 8.04      
6 A 1311 1245 1.10      
7 A 1063 1010 0.44      
8 A 1005 955 15.58      
9 A 901 856 24.07      
10 A 760 722 0.81      
11 A 637 605 15.08      
12 A 378 359 0.22      
13 A 212 201 0.04      
14 A 79 75 0.42      
15 A 3287 3123 5.29      
16 A 3203 3044 14.25      
17 A 3182 3023 1.40      
18 A 1635 1554 50.06      
19 A 1422 1351 4.88      
20 A 1303 1238 15.77      
21 A 1048 996 8.44      
22 A 997 947 74.14      
23 A 900 855 35.66      
24 A 750 712 10.68      
25 A 610 579 15.13      
26 A 405 385 0.79      
27 A 72 68 3.17      

Unscaled Zero Point Vibrational Energy (zpe) 18955.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 18011.9 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 MP2/6-311G**
ABC
0.48388 0.06945 0.06385

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.724
C2 0.000 1.343 -0.422
C3 0.000 -1.343 -0.422
C4 0.776 2.425 -0.269
C5 -0.776 -2.425 -0.269
H6 -0.728 1.277 -1.227
H7 0.728 -1.277 -1.227
H8 0.682 3.267 -0.947
H9 1.504 2.492 0.533
H10 -0.682 -3.267 -0.947
H11 -1.504 -2.492 0.533

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76511.76512.73322.73322.44262.44263.73262.91633.73262.9163
C21.76512.68511.34083.84981.08732.83522.10842.11994.68954.2277
C31.76512.68513.84981.34082.83521.08734.68954.22772.10842.1199
C42.73321.34083.84985.09262.12093.82401.08511.08525.91515.4786
C52.73323.84981.34085.09263.82402.12095.91515.47861.08511.0852
H62.44261.08732.83522.12093.82402.93942.45533.09104.55294.2309
H72.44262.83521.08733.82402.12092.93944.55294.23092.45533.0910
H83.73262.10844.68951.08515.91512.45534.55291.86236.67546.3350
H92.91632.11994.22771.08525.47863.09104.23091.86236.33505.8202
H103.73264.68952.10845.91511.08514.55292.45536.67546.33501.8623
H112.91634.22772.11995.47861.08524.23093.09106.33505.82021.8623

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 122.692 S1 C2 H6 115.765
S1 C3 C5 122.692 S1 C3 H7 115.765
C2 S1 C3 99.030 C2 C4 H8 120.344
C2 C4 H9 121.449 C3 C5 H10 120.344
C3 C5 H11 121.449 C4 C2 H6 121.383
C5 C3 H7 121.383 H8 C4 H9 118.204
H10 C5 H11 118.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-553.178774
Energy at 298.15K-553.184286
HF Energy-552.478438
Nuclear repulsion energy202.666584
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 MP2/6-311G**
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 3291 3127 4.93      
2 A 3288 3124 4.55      
3 A 3214 3053 6.29      
4 A 3199 3040 7.15      
5 A 3187 3029 0.59      
6 A 3181 3023 1.34      
7 A 1645 1563 24.98      
8 A 1634 1553 24.28      
9 A 1430 1358 3.24      
10 A 1426 1355 7.50      
11 A 1309 1244 1.69      
12 A 1305 1240 9.67      
13 A 1066 1013 5.91      
14 A 1040 988 17.14      
15 A 1002 952 29.76      
16 A 990 940 37.21      
17 A 907 862 29.70      
18 A 863 820 36.61      
19 A 763 725 7.64      
20 A 719 683 5.29      
21 A 639 608 15.81      
22 A 603 573 14.44      
23 A 459 436 0.35      
24 A 375 357 0.40      
25 A 235 223 1.50      
26 A 147 140 4.24      
27 A 94 89 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 19004.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 18058.4 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 MP2/6-311G**
ABC
0.24409 0.09751 0.07334

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.000 -1.008 -0.015
C2 1.066 0.323 0.418
C3 -1.548 -0.171 -0.024
C4 2.209 0.580 -0.234
C5 -1.742 1.153 -0.126
H6 0.776 0.882 1.305
H7 -2.389 -0.852 0.074
H8 2.888 1.345 0.130
H9 2.487 0.031 -1.128
H10 -0.919 1.847 -0.253
H11 -2.749 1.554 -0.091

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.75911.75932.72952.77802.43202.39553.72752.91653.00883.7586
C21.75912.69671.34082.97881.08813.66552.10842.11992.59164.0416
C31.75932.69673.83671.34222.87661.08694.68974.18802.12632.1033
C42.72951.34083.83673.99402.12484.82561.08531.08493.37485.0551
C52.77802.97881.34223.99402.90902.11654.64094.48911.08441.0845
H62.43201.08812.87662.12482.90903.81272.46083.09382.49663.8506
H72.39553.66551.08694.82562.11653.81275.71595.09923.09122.4386
H83.72752.10844.68971.08534.64092.46085.71591.86213.85875.6452
H92.91652.11994.18801.08494.48913.09385.09921.86213.95795.5513
H103.00882.59162.12633.37481.08442.49663.09123.85873.95791.8609
H113.75864.04162.10335.05511.08453.85062.43865.64525.55131.8609

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 122.836 S1 C2 H6 115.302
S1 C3 C5 126.669 S1 C3 H7 112.469
C2 S1 C3 100.071 C2 C4 H8 120.329
C2 C4 H9 121.478 C3 C5 H10 122.026
C3 C5 H11 119.787 C4 C2 H6 121.699
C5 C3 H7 120.860 H8 C4 H9 118.191
H10 C5 H11 118.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability