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

using model chemistry: MP2=FULL/6-31G

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 MP2=FULL/6-31G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-552.746040
Energy at 298.15K-552.751388
HF Energy-552.319859
Nuclear repulsion energy197.052155
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/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 3276 3113 9.82      
2 A 3275 3112 11.54      
3 A 3230 3069 7.02      
4 A 3218 3058 6.81      
5 A 3179 3021 2.67      
6 A 3176 3017 3.80      
7 A 1656 1573 16.42      
8 A 1649 1567 17.32      
9 A 1478 1404 3.57      
10 A 1474 1400 9.95      
11 A 1344 1277 2.60      
12 A 1339 1272 20.81      
13 A 1092 1037 9.45      
14 A 1074 1021 10.37      
15 A 1024 973 31.16      
16 A 1015 965 58.49      
17 A 970 922 22.11      
18 A 940 893 35.71      
19 A 694 659 9.68      
20 A 654 621 1.29      
21 A 635 604 17.62      
22 A 611 580 13.66      
23 A 439 417 0.37      
24 A 375 356 0.61      
25 A 205 195 1.08      
26 A 121 115 2.87      
27 A 74 70 1.50      

Unscaled Zero Point Vibrational Energy (zpe) 19107.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 18154.1 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/6-31G
ABC
0.22284 0.09324 0.06950

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.012 -1.062 -0.025
C2 1.137 0.302 0.457
C3 -1.610 -0.134 -0.029
C4 2.236 0.622 -0.257
C5 -1.758 1.204 -0.112
H6 0.881 0.792 1.396
H7 -2.459 -0.810 0.051
H8 2.932 1.380 0.100
H9 2.472 0.133 -1.200
H10 -0.913 1.884 -0.211
H11 -2.752 1.650 -0.090

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.84781.84782.81812.86272.50072.46083.82722.99693.08633.8557
C21.84782.82311.34863.08541.08933.78572.12382.13482.67404.1517
C31.84782.82313.92541.34913.01491.08834.78884.25502.14202.1191
C42.81811.34863.92544.03872.14364.91741.08961.08843.39255.0947
C52.86273.08541.34914.03873.06752.13904.69804.49761.08851.0889
H62.50071.08933.01492.14363.06753.94082.49613.11522.64454.0176
H72.46083.78571.08834.91742.13903.94085.81865.17383.11652.4815
H83.82722.12384.78881.08964.69802.49615.81861.85943.89025.6928
H92.99692.13484.25501.08844.49763.11525.17381.85943.93765.5516
H103.08632.67402.14203.39251.08852.64453.11653.89023.93761.8569
H113.85574.15172.11915.09471.08894.01762.48155.69285.55161.8569

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 122.925 S1 C2 H6 114.239
S1 C3 C5 126.428 S1 C3 H7 111.237
C2 S1 C3 99.620 C2 C4 H8 120.796
C2 C4 H9 121.967 C3 C5 H10 122.615
C3 C5 H11 120.349 C4 C2 H6 122.759
C5 C3 H7 122.335 H8 C4 H9 117.234
H10 C5 H11 117.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability