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All results from a given calculation for CH3SSCH3 (Disulfide, dimethyl)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-874.823366
Energy at 298.15K-874.829541
HF Energy-874.246657
Nuclear repulsion energy220.814328
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 MP4/6-31G*
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 3178 3035        
2 A 3163 3020        
3 A 3072 2933        
4 A 1522 1453        
5 A 1508 1440        
6 A 1418 1354        
7 A 1020 974        
8 A 1011 966        
9 A 730 697        
10 A 513 490        
11 A 237 226        
12 A 156 149        
13 A 99 95        
14 B 3178 3034        
15 B 3163 3020        
16 B 3070 2931        
17 B 1526 1457        
18 B 1501 1433        
19 B 1411 1347        
20 B 1018 972        
21 B 1011 965        
22 B 726 693        
23 B 267 255        
24 B 168 161        

Unscaled Zero Point Vibrational Energy (zpe) 17332.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16549.0 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 MP4/6-31G*
ABC
0.26603 0.09235 0.08454

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.034 -0.504
S2 0.000 -1.034 -0.504
C3 1.206 1.414 0.810
C4 -1.206 -1.414 0.810
H5 1.296 2.506 0.848
H6 0.861 1.053 1.785
H7 2.182 0.978 0.577
H8 -1.296 -2.506 0.848
H9 -0.861 -1.053 1.785
H10 -2.182 -0.978 0.577

Atom - Atom Distances (Å)
  S1 S2 C3 C4 H5 H6 H7 H8 H9 H10
S12.06841.82343.02862.38242.44552.43654.00543.21483.1597
S22.06843.02861.82344.00543.21483.15972.38242.44552.4365
C31.82343.02863.71581.09701.09531.09434.65033.36184.1538
C43.02861.82343.71584.65033.36184.15381.09701.09531.0943
H52.38244.00541.09704.65031.78321.78695.64304.26544.9311
H62.44553.21481.09533.36181.78321.79174.26542.71923.8525
H72.43653.15971.09434.15381.78691.79174.93113.85254.7833
H84.00542.38244.65031.09705.64304.26544.93111.78321.7869
H93.21482.44553.36181.09534.26542.71923.85251.78321.7917
H103.15972.43654.15381.09434.93113.85254.78331.78691.7917

picture of Disulfide, dimethyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 C4 102.011 S1 C3 H5 106.674
S1 C3 H6 111.381 S1 C3 H7 110.756
S2 S1 C3 102.011 S2 C4 H8 106.674
S2 C4 H9 111.381 S2 C4 H10 110.756
H5 C3 H6 108.852 H5 C3 H7 109.267
H6 C3 H7 109.826 H8 C4 H9 108.852
H8 C4 H10 109.267 H9 C4 H10 109.826
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability