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

LSDA/aug-cc-pVDZ

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' 3091 3056   65 A'   2991  
2 A' 3069 3035   78 A'   2957  
3 A' 2979 2945   25 A'   2920  
4 A' 2965 2931   60 A'   2871  
5 A' 2959 2926   96 A'   2830  
6 A' 1401 1385   -76 A'   1461  
7 A' 1383 1368   -67 A'   1435  
8 A' 1368 1352   -75 A'   1427  
9 A' 1319 1304   -73 A'   1377  
10 A' 1250 1236   -85 A'   1321  
11 A' 1210 1197   -65 A'   1262  
12 A' 1077 1064   4 A'   1060  
13 A' 980 969    A'      
14 A' 905 895   -73 A'   968  
15 A' 746 738   11 A'   727  
16 A' 687 679   25 A'   654  
17 A' 339 335   -18 A'   353  
18 A' 181 179   -48 A'   227  
19 A" 3066 3032   41 A"   2991  
20 A" 3051 3016   59 A"   2957  
21 A" 3012 2978   58 A"   2920  
22 A" 1388 1372   -77 A"   1449  
23 A" 1355 1340   -95 A"   1435  
24 A" 1190 1176   -63 A"   1239  
25 A" 986 975    A"      
26 A" 906 896   -58 A"   954  
27 A" 749 741   -16 A"   757  
28 A" 232 229    A"      
29 A" 154 152    A"      
30 A" 70 69    A"      
The calculated vibrational frequencies were scaled by 0.9887

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.