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Compare vibrational frequencies in CCCBDB for CH3SCH2CH3 (Ethane, (methylthio)-)

LSDA/6-311G**

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' 3078 3040   49 A'   2991  
2 A' 3057 3019   62 A'   2957  
3 A' 2974 2938   18 A'   2920  
4 A' 2963 2926   55 A'   2871  
5 A' 2955 2919   89 A'   2830  
6 A' 1431 1413   -48 A'   1461  
7 A' 1413 1396   -39 A'   1435  
8 A' 1404 1386   -41 A'   1427  
9 A' 1345 1329   -48 A'   1377  
10 A' 1297 1281   -40 A'   1321  
11 A' 1244 1229   -33 A'   1262  
12 A' 1079 1065   5 A'   1060  
13 A' 994 982    A'      
14 A' 929 917   -51 A'   968  
15 A' 745 736   9 A'   727  
16 A' 689 680   26 A'   654  
17 A' 342 338   -15 A'   353  
18 A' 184 182   -45 A'   227  
19 A" 3054 3017   26 A"   2991  
20 A" 3042 3005   48 A"   2957  
21 A" 3000 2963   43 A"   2920  
22 A" 1417 1399   -50 A"   1449  
23 A" 1387 1370   -65 A"   1435  
24 A" 1211 1196   -43 A"   1239  
25 A" 1012 1000    A"      
26 A" 938 926   -28 A"   954  
27 A" 769 760   3 A"   757  
28 A" 244 241    A"      
29 A" 165 163    A"      
30 A" 72 71    A"      
The calculated vibrational frequencies were scaled by 0.9877

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.