return to home page

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

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

B1B95/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3025 54 A 2971  
2 A 3010 39 A 2971  
3 A 3008 37 A 2971  
4 A 3004 33 A 2971  
5 A 2995 24 A 2971  
6 A 2987 16 A 2971  
7 A 2926 8 A 2918  
8 A 2922 23 A 2899  
9 A 2920 53 A 2867  
10 A 2916 49 A 2867  
11 A 1457 9 A 1448  
12 A 1448 -0 A 1448  
13 A 1440 -8 A 1448  
14 A 1436 -12 A 1448  
15 A 1432 -16 A 1448  
16 A 1419 -29 A 1448  
17 A 1367 -19 A 1386  
18 A 1352 -12 A 1364  
19 A 1318 -21 A 1339  
20 A 1293 -22 A 1315  
21 A 1231 -13 A 1244  
22 A 1136 -18 A 1154  
23 A 1100 -10 A 1110  
24 A 1035 -23 A 1058  
25 A 942   A    
26 A 935 -19 A 954  
27 A 921   A    
28 A 892 -32 A 924  
29 A 866 -16 A 882  
30 A 714 -10 A 724  
31 A 619 -13 A 632  
32 A 395 -32 A 427  
33 A 324 -12 A 336  
34 A 304   A    
35 A 239   A    
36 A 214   A    
37 A 176 -39 A 215  
38 A 135   A    
39 A 68   A    
The calculated vibrational frequencies were scaled by 0.9493

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.