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All results from a given calculation for CH3SSSCH3 (dimethyl trisulfide)

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-1270.830647
Energy at 298.15K-1270.836634
Nuclear repulsion energy364.080695
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 LSDA/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3099 3053 0.85      
2 A 3087 3041 0.40      
3 A 2984 2940 2.37      
4 A 1407 1386 15.23      
5 A 1388 1367 13.12      
6 A 1291 1271 0.76      
7 A 940 926 0.02      
8 A 938 924 5.38      
9 A 715 704 1.30      
10 A 483 476 0.08      
11 A 260 256 0.21      
12 A 178 175 1.83      
13 A 148 146 1.98      
14 A 50 50 1.84      
15 B 3099 3052 1.94      
16 B 3086 3040 0.58      
17 B 2984 2939 21.91      
18 B 1405 1384 18.38      
19 B 1388 1367 17.99      
20 B 1294 1274 3.73      
21 B 941 927 2.85      
22 B 930 916 14.52      
23 B 712 702 4.04      
24 B 453 446 33.34      
25 B 270 266 1.43      
26 B 171 168 1.03      
27 B 90 89 5.09      

Unscaled Zero Point Vibrational Energy (zpe) 16894.3 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 16640.8 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 LSDA/6-31+G**
ABC
0.15105 0.04550 0.04528

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.072
S2 0.000 1.670 -0.144
S3 0.000 -1.670 -0.144
C4 1.726 1.751 -0.657
C5 -1.726 -1.751 -0.657
H6 1.822 2.618 -1.333
H7 -1.822 -2.618 -1.333
H8 2.394 1.887 0.208
H9 2.000 0.838 -1.211
H10 -2.394 -1.887 0.208
H11 -2.000 -0.838 -1.211

Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S12.06622.06623.00653.00653.99463.99463.16813.14933.16813.1493
S22.06623.34081.80303.86672.37294.80852.42912.41524.30193.3813
S32.06623.34083.86671.80304.80852.37294.30193.38132.42912.4152
C43.00651.80303.86674.91821.10285.66881.10101.10245.56404.5716
C53.00653.86671.80304.91825.66881.10285.56404.57161.10101.1024
H63.99462.37294.80851.10285.66886.37891.79841.79266.35895.1544
H73.99464.80852.37295.66881.10286.37896.35895.15441.79841.7926
H83.16812.42914.30191.10105.56401.79846.35891.80776.09585.3615
H93.14932.41523.38131.10244.57161.79265.15441.80775.36154.3375
H103.16814.30192.42915.56401.10106.35891.79846.09585.36151.8077
H113.14933.38132.41524.57161.10245.15441.79265.36154.33751.8077

picture of dimethyl trisulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 C4 101.762 S1 S3 C5 101.762
S2 S1 S3 107.887 S2 C4 H6 107.015
S2 C4 H8 111.230 S2 C4 H9 110.110
S3 C5 H7 107.015 S3 C5 H10 111.230
S3 C5 H11 110.110 H6 C4 H8 109.388
H6 C4 H9 108.758 H7 C5 H10 109.388
H7 C5 H11 108.758 H8 C4 H9 110.254
H10 C5 H11 110.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.066      
2 S 0.043      
3 S 0.043      
4 C -0.705      
5 C -0.705      
6 H 0.223      
7 H 0.223      
8 H 0.236      
9 H 0.236      
10 H 0.236      
11 H 0.236      


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 -1.439 1.439
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -49.262 6.457 0.000
y 6.457 -52.135 0.000
z 0.000 0.000 -54.212
Traceless
 xyz
x 3.912 6.457 0.000
y 6.457 -0.398 0.000
z 0.000 0.000 -3.514
Polar
3z2-r2-7.027
x2-y22.873
xy6.457
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.047 2.530 0.000
y 2.530 16.672 0.000
z 0.000 0.000 10.870


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000