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

using model chemistry: MP3=FULL/3-21G

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=FULL/3-21G
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP3=FULL/3-21G
 hartrees
Energy at 0K-550.062986
Energy at 298.15K-550.068357
HF Energy-549.603003
Nuclear repulsion energy197.997848
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=FULL/3-21G
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 3260 3260 8.99      
2 A 3258 3258 6.96      
3 A 3232 3232 3.30      
4 A 3224 3224 3.44      
5 A 3177 3177 1.68      
6 A 3172 3172 2.77      
7 A 1694 1694 13.18      
8 A 1688 1688 16.09      
9 A 1503 1503 2.96      
10 A 1499 1499 7.78      
11 A 1347 1347 3.46      
12 A 1340 1340 24.47      
13 A 1106 1106 7.49      
14 A 1091 1091 8.29      
15 A 1034 1034 29.50      
16 A 1024 1024 48.42      
17 A 1006 1006 26.12      
18 A 973 973 36.06      
19 A 686 686 12.50      
20 A 653 653 6.01      
21 A 629 629 13.45      
22 A 612 612 12.12      
23 A 434 434 0.37      
24 A 381 381 0.53      
25 A 212 212 0.85      
26 A 121 121 2.44      
27 A 65 65 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 19209.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19209.2 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=FULL/3-21G
ABC
0.21687 0.09650 0.07111

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.023 -1.077 -0.029
C2 1.147 0.268 0.484
C3 -1.604 -0.106 -0.042
C4 2.176 0.637 -0.279
C5 -1.698 1.223 -0.091
H6 0.954 0.694 1.463
H7 -2.471 -0.756 -0.007
H8 2.894 1.379 0.060
H9 2.343 0.205 -1.261
H10 -0.823 1.864 -0.143
H11 -2.667 1.714 -0.084

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.85471.85572.79872.84602.51262.46923.81382.95923.04983.8449
C21.85472.82571.33293.05561.08513.79222.11292.11632.61194.1183
C31.85572.82573.85951.33283.07341.08444.73774.14232.12092.1077
C42.79871.33293.85953.92282.12904.85881.08711.08573.24364.9652
C52.84603.05561.33283.92283.11862.12634.59734.32831.08561.0862
H62.51261.08513.07342.12903.11863.99912.49023.09682.66584.0674
H72.46923.79221.08444.85882.12633.99915.77465.06613.09802.4791
H83.81382.11294.73771.08714.59732.49025.77461.85193.75455.5730
H92.95922.11634.14231.08574.32833.09685.06611.85193.74515.3626
H103.04982.61192.12093.24361.08562.66583.09803.75453.74511.8506
H113.84494.11832.10774.96521.08624.06742.47915.57305.36261.8506

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 121.951 S1 C2 H6 114.917
S1 C3 C5 125.599 S1 C3 H7 111.531
C2 S1 C3 99.204 C2 C4 H8 121.313
C2 C4 H9 121.758 C3 C5 H10 122.232
C3 C5 H11 120.884 C4 C2 H6 123.079
C5 C3 H7 122.870 H8 C4 H9 116.926
H10 C5 H11 116.883
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability