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

B1B95/6-31G(2df,p)

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A 3164 3030   59 A   2971  
2 A 3149 3015   44 A   2971  
3 A 3147 3013   42 A   2971  
4 A 3143 3010   39 A   2971  
5 A 3132 3000   29 A   2971  
6 A 3125 2993   22 A   2971  
7 A 3057 2927   9 A   2918  
8 A 3053 2924   25 A   2899  
9 A 3051 2922   55 A   2867  
10 A 3047 2918   51 A   2867  
11 A 1498 1435   -13 A   1448  
12 A 1487 1424   -24 A   1448  
13 A 1479 1416   -32 A   1448  
14 A 1475 1412   -36 A   1448  
15 A 1471 1409   -39 A   1448  
16 A 1453 1392   -56 A   1448  
17 A 1403 1344   -42 A   1386  
18 A 1387 1328   -36 A   1364  
19 A 1340 1284   -55 A   1339  
20 A 1332 1276   -39 A   1315  
21 A 1264 1211   -33 A   1244  
22 A 1177 1127   -27 A   1154  
23 A 1143 1094   -16 A   1110  
24 A 1066 1021   -37 A   1058  
25 A 966 925    A      
26 A 957 916   -38 A   954  
27 A 948 908    A      
28 A 921 882   -42 A   924  
29 A 901 863   -19 A   882  
30 A 748 716   -8 A   724  
31 A 647 620   -12 A   632  
32 A 408 391   -36 A   427  
33 A 337 323   -13 A   336  
34 A 313 300    A      
35 A 244 234    A      
36 A 217 207    A      
37 A 175 168   -47 A   215  
38 A 118 113    A      
39 A 69 66    A      
The calculated vibrational frequencies were scaled by 0.9577

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.