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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-874.828267
Energy at 298.15K-874.834496
HF Energy-874.247140
Nuclear repulsion energy221.544233
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/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 3226 3026 3.49      
2 A 3210 3012 7.55      
3 A 3121 2928 17.28      
4 A 1538 1443 0.48      
5 A 1525 1431 7.63      
6 A 1439 1350 1.08      
7 A 1033 969 5.55      
8 A 1027 963 2.80      
9 A 750 704 0.10      
10 A 523 490 0.13      
11 A 242 227 1.55      
12 A 158 148 0.00      
13 A 98 92 1.32      
14 B 3225 3026 8.43      
15 B 3210 3012 4.91      
16 B 3120 2927 14.90      
17 B 1542 1447 18.53      
18 B 1518 1424 10.76      
19 B 1432 1343 2.64      
20 B 1033 969 18.77      
21 B 1024 961 3.16      
22 B 745 699 1.32      
23 B 272 256 1.32      
24 B 170 159 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 17589.5 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 16504.3 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/6-31G*
ABC
0.26812 0.09288 0.08511

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.438 0.931 -0.519
S2 0.438 -0.931 -0.519
C3 0.438 1.768 0.834
C4 -0.438 -1.768 0.834
H5 0.057 2.792 0.862
H6 0.238 1.289 1.795
H7 1.512 1.788 0.645
H8 -0.057 -2.792 0.862
H9 -0.238 -1.289 1.795
H10 -1.512 -1.788 0.645

Atom - Atom Distances (Å)
  S1 S2 C3 C4 H5 H6 H7 H8 H9 H10
S12.05791.81653.01912.36972.43702.42763.98913.21283.1466
S22.05793.01911.81653.98913.21283.14662.36972.43702.4276
C31.81653.01913.64221.09311.09151.09074.58633.27444.0594
C43.01911.81653.64224.58633.27444.05941.09311.09151.0907
H52.36973.98911.09314.58631.77801.78125.58474.19634.8456
H62.43703.21281.09153.27441.77801.78694.19632.62133.7214
H72.42763.14661.09074.05941.78121.78694.84563.72144.6828
H83.98912.36974.58631.09315.58474.19634.84561.77801.7812
H93.21282.43703.27441.09154.19632.62133.72141.77801.7869
H103.14662.42764.05941.09074.84563.72144.68281.78121.7869

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 102.202 S1 C3 H5 106.393
S1 C3 H6 111.417 S1 C3 H7 110.754
S2 S1 C3 102.202 S2 C4 H8 106.393
S2 C4 H9 111.417 S2 C4 H10 110.754
H5 C3 H6 108.945 H5 C3 H7 109.298
H6 C3 H7 109.938 H8 C4 H9 108.945
H8 C4 H10 109.298 H9 C4 H10 109.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability