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

using model chemistry: MP3/cc-pVTZ

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 MP3/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-553.380295
Energy at 298.15K-553.385840
HF Energy-552.512344
Nuclear repulsion energy202.508380
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/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 3292 3110 5.38      
2 A 3287 3105 3.65      
3 A 3232 3054 3.55      
4 A 3218 3040 4.64      
5 A 3200 3023 0.72      
6 A 3193 3016 1.16      
7 A 1690 1597 32.09      
8 A 1679 1586 26.21      
9 A 1449 1369 5.33      
10 A 1444 1364 5.10      
11 A 1323 1250 2.83      
12 A 1310 1238 9.25      
13 A 1076 1017 6.25      
14 A 1048 990 12.36      
15 A 1020 964 20.31      
16 A 1008 952 30.02      
17 A 959 906 32.35      
18 A 921 871 38.90      
19 A 760 718 11.48      
20 A 709 670 4.21      
21 A 640 604 14.74      
22 A 615 581 12.25      
23 A 464 439 0.40      
24 A 370 350 0.47      
25 A 229 217 1.01      
26 A 150 141 3.41      
27 A 87 82 1.12      

Unscaled Zero Point Vibrational Energy (zpe) 19186.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 18125.7 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 MP3/cc-pVTZ
ABC
0.25879 0.09399 0.07175

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.017 -0.981 0.011
C2 1.073 0.386 0.363
C3 -1.561 -0.199 -0.033
C4 2.258 0.548 -0.222
C5 -1.817 1.105 -0.124
H6 0.731 1.047 1.146
H7 -2.365 -0.918 0.023
H8 2.920 1.339 0.096
H9 2.593 -0.106 -1.013
H10 -1.035 1.843 -0.210
H11 -2.838 1.452 -0.123

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76281.76132.72222.78052.43152.38323.71702.90663.02213.7537
C21.76282.72711.33043.01761.08123.69302.09512.10772.62614.0832
C31.76132.72713.89501.33192.86301.08024.73904.26832.11652.0896
C42.72221.33043.89504.11332.11004.85561.07971.07963.53825.1763
C52.78053.01761.33194.11332.84742.10074.74764.65831.07901.0789
H62.43151.08122.86302.11002.84743.83522.44563.07562.36453.8096
H72.38323.69301.08024.85562.10073.83525.74735.12983.07372.4208
H83.71702.09514.73901.07974.74762.44565.74731.85043.99865.7635
H92.90662.10774.26831.07964.65833.07565.12981.85044.19595.7198
H103.02212.62612.11653.53821.07902.36453.07373.99864.19591.8474
H113.75374.08322.08965.17631.07893.80962.42085.76355.71981.8474

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 122.686 S1 C2 H6 115.406
S1 C3 C5 127.481 S1 C3 H7 111.757
C2 S1 C3 101.396 C2 C4 H8 120.399
C2 C4 H9 121.646 C3 C5 H10 122.432
C3 C5 H11 119.803 C4 C2 H6 121.734
C5 C3 H7 120.761 H8 C4 H9 117.951
H10 C5 H11 117.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability