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

using model chemistry: B3LYP/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 B3LYP/6-311G**
 hartrees
Energy at 0K-554.242095
Energy at 298.15K-554.247297
Nuclear repulsion energy198.138430
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 B3LYP/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 3225 3118 9.47      
2 A 3162 3057 5.40      
3 A 3137 3033 1.37      
4 A 1660 1605 6.21      
5 A 1420 1373 10.40      
6 A 1306 1263 0.71      
7 A 1057 1021 0.43      
8 A 997 964 7.75      
9 A 925 894 19.02      
10 A 722 698 0.58      
11 A 624 603 11.98      
12 A 382 369 0.44      
13 A 186 180 0.00      
14 A 75 73 0.17      
15 A 3225 3118 5.61      
16 A 3158 3053 9.45      
17 A 3137 3033 2.40      
18 A 1642 1588 93.68      
19 A 1413 1366 5.10      
20 A 1293 1250 17.18      
21 A 1038 1003 11.35      
22 A 988 955 77.24      
23 A 925 894 54.66      
24 A 708 685 25.87      
25 A 595 575 19.58      
26 A 399 386 1.59      
27 A 67 65 3.16      

Unscaled Zero Point Vibrational Energy (zpe) 18732.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 18110.5 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 B3LYP/6-311G**
ABC
0.54554 0.06702 0.06155

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C2

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.195      
2 C -0.295      
3 C -0.295      
4 C -0.185      
5 C -0.185      
6 H 0.145      
7 H 0.145      
8 H 0.118      
9 H 0.121      
10 H 0.118      
11 H 0.121      


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 -1.199 1.199
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.509 -1.742 0.000
y -1.742 -33.299 0.000
z 0.000 0.000 -37.459
Traceless
 xyz
x -5.130 -1.742 0.000
y -1.742 5.684 0.000
z 0.000 0.000 -0.555
Polar
3z2-r2-1.109
x2-y2-7.209
xy-1.742
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.087 -2.977 0.000
y -2.977 15.944 0.000
z 0.000 0.000 7.617


<r2> (average value of r2) Å2
<r2> 187.228
(<r2>)1/2 13.683

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-554.242965
Energy at 298.15K-554.248403
HF Energy-554.242965
Nuclear repulsion energy201.288531
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 B3LYP/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 3228 3120 8.15      
2 A 3225 3118 6.33      
3 A 3166 3060 4.48      
4 A 3154 3049 6.61      
5 A 3141 3037 1.37      
6 A 3136 3032 2.47      
7 A 1653 1598 42.79      
8 A 1643 1589 34.93      
9 A 1421 1373 5.05      
10 A 1417 1370 7.31      
11 A 1307 1264 2.13      
12 A 1295 1252 9.67      
13 A 1059 1024 10.44      
14 A 1034 999 13.30      
15 A 999 966 26.34      
16 A 986 954 34.06      
17 A 937 906 36.48      
18 A 899 869 43.97      
19 A 725 701 15.10      
20 A 677 655 4.95      
21 A 628 607 18.32      
22 A 604 584 15.32      
23 A 462 446 0.64      
24 A 368 355 0.43      
25 A 214 207 1.11      
26 A 146 141 4.57      
27 A 89 86 1.49      

Unscaled Zero Point Vibrational Energy (zpe) 18805.3 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 18180.9 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 B3LYP/6-311G**
ABC
0.26100 0.09141 0.07044

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.019 -0.975 0.002
C2 1.097 0.385 0.363
C3 -1.575 -0.201 -0.018
C4 2.283 0.549 -0.216
C5 -1.854 1.096 -0.131
H6 0.752 1.036 1.161
H7 -2.364 -0.939 0.081
H8 2.954 1.332 0.119
H9 2.625 -0.091 -1.021
H10 -1.088 1.851 -0.260
H11 -2.884 1.433 -0.104

Atom - Atom Distances (Å)
  S1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
S11.77251.77232.73792.79602.43392.38433.73502.93633.04593.7732
C21.77252.76191.33043.07591.08603.71622.09902.11662.70374.1429
C31.77232.76193.93541.33152.88701.08524.78354.32002.12222.0952
C42.73791.33043.93544.17472.11664.88851.08421.08383.61425.2436
C52.79603.07591.33154.17472.90992.10934.82094.71911.08311.0835
H62.43391.08602.88702.11662.90993.84402.45463.08932.46343.8700
H72.38433.71621.08524.88852.10933.84405.78285.17943.08692.4361
H83.73502.09904.78351.08424.82092.45465.78281.85264.09295.8433
H92.93632.11664.32001.08384.71913.08935.17941.85264.25895.7894
H103.04592.70372.12223.61421.08312.46343.08694.09294.25891.8504
H113.77324.14292.09525.24361.08353.87002.43615.84335.78941.8504

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 123.223 S1 C2 H6 114.603
S1 C3 C5 127.967 S1 C3 H7 110.802
C2 S1 C3 102.364 C2 C4 H8 120.409
C2 C4 H9 122.172 C3 C5 H10 122.685
C3 C5 H11 119.998 C4 C2 H6 121.980
C5 C3 H7 121.230 H8 C4 H9 117.414
H10 C5 H11 117.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.199      
2 C -0.299      
3 C -0.284      
4 C -0.182      
5 C -0.206      
6 H 0.149      
7 H 0.144      
8 H 0.119      
9 H 0.125      
10 H 0.118      
11 H 0.117      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.039 0.999 0.196 1.018
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.322 1.655 -0.745
y 1.655 -37.844 1.123
z -0.745 1.123 -40.848
Traceless
 xyz
x 6.023 1.655 -0.745
y 1.655 -0.758 1.123
z -0.745 1.123 -5.265
Polar
3z2-r2-10.530
x2-y24.521
xy1.655
xz-0.745
yz1.123


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 13.479 -0.086 -0.719
y -0.086 9.686 0.218
z -0.719 0.218 5.413


<r2> (average value of r2) Å2
<r2> 166.859
(<r2>)1/2 12.917