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

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-554.125295
Energy at 298.15K-554.130461
Nuclear repulsion energy198.750124
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 B3PW91/6-311G**
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 3241 3121 7.17      
2 A 3172 3055 4.13      
3 A 3148 3032 1.72      
4 A 1667 1606 6.26      
5 A 1414 1362 10.08      
6 A 1302 1254 0.35      
7 A 1055 1016 0.59      
8 A 994 957 6.30      
9 A 915 881 16.76      
10 A 731 704 0.22      
11 A 625 602 10.58      
12 A 388 374 0.52      
13 A 180 173 0.00      
14 A 67 64 0.09      
15 A 3241 3121 3.58      
16 A 3168 3052 7.55      
17 A 3148 3032 1.24      
18 A 1648 1587 110.24      
19 A 1408 1356 3.92      
20 A 1287 1239 14.84      
21 A 1033 995 14.39      
22 A 984 948 80.57      
23 A 915 881 62.26      
24 A 728 701 28.83      
25 A 589 567 21.64      
26 A 396 381 1.97      
27 A 60 58 2.85      

Unscaled Zero Point Vibrational Energy (zpe) 18750.4 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 18058.5 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 B3PW91/6-311G**
ABC
0.56775 0.06719 0.06158

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.215      
2 C -0.320      
3 C -0.320      
4 C -0.213      
5 C -0.213      
6 H 0.161      
7 H 0.161      
8 H 0.132      
9 H 0.134      
10 H 0.132      
11 H 0.134      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.174 1.174
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.618 -1.628 0.000
y -1.628 -32.877 0.000
z 0.000 0.000 -36.669
Traceless
 xyz
x -5.845 -1.628 0.000
y -1.628 5.766 0.000
z 0.000 0.000 0.079
Polar
3z2-r20.157
x2-y2-7.741
xy-1.628
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.751 -2.723 0.000
y -2.723 16.140 0.000
z 0.000 0.000 7.592


<r2> (average value of r2) Å2
<r2> 186.485
(<r2>)1/2 13.656

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-554.126314
Energy at 298.15K-554.131772
HF Energy-554.126314
Nuclear repulsion energy202.013480
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 B3PW91/6-311G**
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 3242 3122 6.03      
2 A 3240 3121 4.68      
3 A 3177 3059 3.70      
4 A 3162 3046 5.40      
5 A 3151 3034 1.15      
6 A 3146 3030 2.05      
7 A 1660 1599 46.62      
8 A 1650 1589 35.76      
9 A 1414 1361 4.42      
10 A 1411 1359 7.29      
11 A 1302 1254 1.84      
12 A 1288 1241 8.55      
13 A 1056 1017 10.79      
14 A 1028 991 15.30      
15 A 997 960 25.90      
16 A 984 948 36.49      
17 A 932 897 38.57      
18 A 894 861 47.11      
19 A 741 713 14.34      
20 A 694 668 5.13      
21 A 629 606 18.02      
22 A 606 584 16.41      
23 A 463 446 0.63      
24 A 366 353 0.48      
25 A 216 208 1.03      
26 A 149 144 4.76      
27 A 89 86 1.45      

Unscaled Zero Point Vibrational Energy (zpe) 18842.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 18147.4 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 B3PW91/6-311G**
ABC
0.26326 0.09223 0.07100

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.019 -0.970 0.002
C2 1.085 0.387 0.356
C3 -1.567 -0.204 -0.015
C4 2.278 0.544 -0.210
C5 -1.845 1.093 -0.134
H6 0.730 1.048 1.144
H7 -2.358 -0.941 0.092
H8 2.944 1.332 0.126
H9 2.630 -0.107 -1.003
H10 -1.076 1.845 -0.272
H11 -2.875 1.431 -0.101

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.76201.76142.72822.78372.42532.37843.72492.92823.03263.7613
C21.76202.74191.33033.05331.08733.69912.09852.11662.68124.1203
C31.76142.74193.92211.33142.86051.08634.76754.31292.12182.0949
C42.72821.33033.92214.16052.11734.87731.08491.08463.59835.2301
C52.78373.05331.33144.16052.87462.10944.80234.71401.08411.0843
H62.42531.08732.86052.11732.87463.81982.45373.09062.42913.8327
H72.37843.69911.08634.87732.10943.81985.76865.17443.08752.4345
H83.72492.09854.76751.08494.80232.45375.76861.85544.07245.8244
H92.92822.11664.31291.08464.71403.09065.17441.85544.25175.7863
H103.03262.68122.12183.59831.08412.42913.08754.07244.25171.8538
H113.76134.12032.09495.23011.08433.83272.43455.82445.78631.8538

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 123.232 S1 C2 H6 114.603
S1 C3 C5 127.791 S1 C3 H7 111.045
C2 S1 C3 102.192 C2 C4 H8 120.323
C2 C4 H9 122.106 C3 C5 H10 122.571
C3 C5 H11 119.925 C4 C2 H6 121.961
C5 C3 H7 121.163 H8 C4 H9 117.565
H10 C5 H11 117.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.213      
2 C -0.330      
3 C -0.307      
4 C -0.206      
5 C -0.234      
6 H 0.167      
7 H 0.159      
8 H 0.133      
9 H 0.139      
10 H 0.135      
11 H 0.131      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.047 0.989 0.195 1.009
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.859 1.652 -0.818
y 1.652 -37.359 1.153
z -0.818 1.153 -40.589
Traceless
 xyz
x 6.115 1.652 -0.818
y 1.652 -0.636 1.153
z -0.818 1.153 -5.480
Polar
3z2-r2-10.959
x2-y24.501
xy1.652
xz-0.818
yz1.153


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.432 -0.111 -0.709
y -0.111 9.596 0.198
z -0.709 0.198 5.366


<r2> (average value of r2) Å2
<r2> 165.466
(<r2>)1/2 12.863