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

LSDA/6-31G

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' 3134 3070   79 A'   2991  
2 A' 3085 3022   65 A'   2957  
3 A' 3003 2942   22 A'   2920  
4 A' 2997 2936   65 A'   2871  
5 A' 2993 2933   103 A'   2830  
6 A' 1485 1455   -6 A'   1461  
7 A' 1468 1438   3 A'   1435  
8 A' 1458 1429   2 A'   1427  
9 A' 1402 1373   -4 A'   1377  
10 A' 1346 1319   -2 A'   1321  
11 A' 1275 1249   -13 A'   1262  
12 A' 1104 1082   22 A'   1060  
13 A' 1023 1002    A'      
14 A' 963 943   -25 A'   968  
15 A' 706 691   -36 A'   727  
16 A' 653 640   -14 A'   654  
17 A' 336 329   -24 A'   353  
18 A' 176 173   -54 A'   227  
19 A" 3104 3041   50 A"   2991  
20 A" 3093 3030   73 A"   2957  
21 A" 3054 2992   72 A"   2920  
22 A" 1472 1442   -7 A"   1449  
23 A" 1450 1420   -15 A"   1435  
24 A" 1244 1219   -20 A"   1239  
25 A" 1035 1014    A"      
26 A" 964 944   -10 A"   954  
27 A" 796 780   23 A"   757  
28 A" 244 239    A"      
29 A" 151 148    A"      
30 A" 63 61    A"      
The calculated vibrational frequencies were scaled by 0.9797

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.