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

using model chemistry: MP3/TZVP

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-553.232437
Energy at 298.15K-553.237902
HF Energy-552.492435
Nuclear repulsion energy201.941019
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/TZVP
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 3308 3094 7.82      
2 A 3304 3090 5.95      
3 A 3248 3037 5.42      
4 A 3235 3025 5.68      
5 A 3216 3008 1.10      
6 A 3210 3002 2.02      
7 A 1697 1587 29.77      
8 A 1686 1577 26.72      
9 A 1460 1365 4.64      
10 A 1457 1362 6.28      
11 A 1335 1249 2.34      
12 A 1328 1242 10.50      
13 A 1081 1011 7.83      
14 A 1056 987 11.32      
15 A 1007 941 33.52      
16 A 996 932 30.72      
17 A 864 808 32.42      
18 A 847 792 37.93      
19 A 755 706 9.67      
20 A 707 661 4.52      
21 A 638 596 16.05      
22 A 598 559 13.39      
23 A 464 434 0.44      
24 A 376 352 0.56      
25 A 229 214 0.94      
26 A 134 125 2.85      
27 A 88 83 1.48      

Unscaled Zero Point Vibrational Energy (zpe) 19161.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 17920.0 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/TZVP
ABC
0.25272 0.09429 0.07174

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.013 -0.994 -0.000
C2 1.080 0.372 0.383
C3 -1.566 -0.186 -0.025
C4 2.247 0.560 -0.225
C5 -1.802 1.119 -0.128
H6 0.765 0.985 1.217
H7 -2.379 -0.893 0.066
H8 2.920 1.337 0.108
H9 2.559 -0.050 -1.060
H10 -1.012 1.846 -0.245
H11 -2.818 1.485 -0.110

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.77471.77332.73052.78852.44222.39553.72792.91453.02933.7646
C21.77472.73421.32933.02081.08233.69682.09632.10892.63544.0838
C31.77332.73423.89031.33092.88921.08154.73954.25472.11812.0904
C42.73051.32933.89034.08902.11064.85811.08081.08063.50425.1506
C52.78853.02081.33094.08902.90112.10224.73354.61061.08001.0801
H62.44221.08232.88922.11062.90113.83942.44883.07802.45713.8538
H72.39553.69681.08154.85812.10223.83945.75005.13473.07712.4242
H83.72792.09634.73951.08084.73352.44885.75001.84973.98135.7448
H92.91452.10894.25471.08064.61063.07805.13471.84974.12505.6723
H103.02932.63542.11813.50421.08002.45713.07713.98134.12501.8468
H113.76464.08382.09045.15061.08013.85382.42425.74485.67231.8468

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 122.565 S1 C2 H6 115.334
S1 C3 C5 127.298 S1 C3 H7 111.800
C2 S1 C3 100.826 C2 C4 H8 120.531
C2 C4 H9 121.774 C3 C5 H10 122.602
C3 C5 H11 119.873 C4 C2 H6 121.810
C5 C3 H7 120.900 H8 C4 H9 117.694
H10 C5 H11 117.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability