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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3040 69 A 2971  
2 A 3024 53 A 2971  
3 A 3022 51 A 2971  
4 A 3018 47 A 2971  
5 A 3007 36 A 2971  
6 A 3000 29 A 2971  
7 A 2938 20 A 2918  
8 A 2932 33 A 2899  
9 A 2931 64 A 2867  
10 A 2925 58 A 2867  
11 A 1417 -31 A 1448  
12 A 1407 -41 A 1448  
13 A 1398 -50 A 1448  
14 A 1396 -52 A 1448  
15 A 1383 -65 A 1448  
16 A 1369 -79 A 1448  
17 A 1332 -54 A 1386  
18 A 1321 -43 A 1364  
19 A 1274 -65 A 1339  
20 A 1258 -57 A 1315  
21 A 1204 -40 A 1244  
22 A 1124 -30 A 1154  
23 A 1100 -10 A 1110  
24 A 1014 -44 A 1058  
25 A 921   A    
26 A 906 -48 A 954  
27 A 903   A    
28 A 879 -45 A 924  
29 A 867 -15 A 882  
30 A 715 -9 A 724  
31 A 616 -16 A 632  
32 A 395 -32 A 427  
33 A 325 -11 A 336  
34 A 304   A    
35 A 234   A    
36 A 206   A    
37 A 174 -41 A 215  
38 A 115   A    
39 A 65   A    
The calculated vibrational frequencies were scaled by 0.9579

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.