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All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: MP4=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-835.783443
Energy at 298.15K 
HF Energy-835.259992
Nuclear repulsion energy140.459407
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=FULL/aug-cc-pVDZ
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 3077 3000        
2 A 2706 2639        
3 A 1433 1398        
4 A 1189 1160        
5 A 894 872        
6 A 632 616        
7 A 292 285        
8 A 221 216        
9 B 3142 3064        
10 B 2706 2639        
11 B 1244 1213        
12 B 991 966        
13 B 761 742        
14 B 708 690        
15 B 226 221        

Unscaled Zero Point Vibrational Energy (zpe) 10111.2 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 9860.4 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 MP4=FULL/aug-cc-pVDZ
ABC
0.86018 0.10428 0.09731

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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