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Compare vibrational frequencies in CCCBDB for C(CH3)3SH (2-Propanethiol, 2-methyl-)

TPSSh/STO-3G

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' 3484 3484    A'      
2 A' 3481 3481    A'      
3 A' 3473 3473    A'      
4 A' 3314 3314    A'      
5 A' 3308 3308    A'      
6 A' 2981 2981   411 A'   2570  
7 A' 1700 1700   242 A'   1458  
8 A' 1695 1695   237 A'   1458  
9 A' 1688 1688   239 A'   1449  
10 A' 1588 1588   197 A'   1391  
11 A' 1563 1563   197 A'   1366  
12 A' 1370 1370   154 A'   1216  
13 A' 1336 1336   176 A'   1160  
14 A' 1149 1149   117 A'   1032  
15 A' 1034 1034   69 A'   965  
16 A' 996 996   130 A'   866  
17 A' 909 909   89 A'   820  
18 A' 660 660   66 A'   594  
19 A' 384 384   -11 A'   395  
20 A' 362 362   -6 A'   368  
21 A' 282 282   -13 A'   295  
22 A' 246 246    A'      
23 A" 3485 3485    A"      
24 A" 3482 3482    A"      
25 A" 3471 3471    A"      
26 A" 3307 3307    A"      
27 A" 1697 1697   239 A"   1458  
28 A" 1688 1688   239 A"   1449  
29 A" 1685 1685   236 A"   1449  
30 A" 1562 1562   196 A"   1366  
31 A" 1342 1342   165 A"   1177  
32 A" 1125 1125   93 A"   1032  
33 A" 1050 1050    A"      
34 A" 1007 1007   75 A"   932  
35 A" 393 393   -2 A"   395  
36 A" 304 304   9 A"   295  
37 A" 267 267   32 A"   235  
38 A" 246 246    A"      
39 A" 213 213   23 A"   190  
The calculated vibrational frequencies were scaled by 1

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.