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

PM3

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' 3173 3090    A'      
2 A' 3170 3088    A'      
3 A' 3082 3002    A'      
4 A' 3074 2994    A'      
5 A' 3073 2993    A'      
6 A' 1711 1666   -904 A'   2570  
7 A' 1409 1372   -86 A'   1458  
8 A' 1404 1367   -91 A'   1458  
9 A' 1395 1359   -90 A'   1449  
10 A' 1394 1358   -33 A'   1391  
11 A' 1391 1354   -12 A'   1366  
12 A' 1297 1263   47 A'   1216  
13 A' 1190 1159   -1 A'   1160  
14 A' 1007 980   -52 A'   1032  
15 A' 958 934   -31 A'   965  
16 A' 920 896   30 A'   866  
17 A' 912 888   68 A'   820  
18 A' 646 629   35 A'   594  
19 A' 423 412   17 A'   395  
20 A' 381 371   3 A'   368  
21 A' 261 254   -41 A'   295  
22 A' 193 188    A'      
23 A" 3173 3091    A"      
24 A" 3081 3001    A"      
25 A" 3080 3000    A"      
26 A" 3074 2994    A"      
27 A" 1405 1368   -90 A"   1458  
28 A" 1397 1360   -89 A"   1449  
29 A" 1394 1358   -91 A"   1449  
30 A" 1386 1350   -16 A"   1366  
31 A" 1281 1248   71 A"   1177  
32 A" 1001 975   -57 A"   1032  
33 A" 966 941    A"      
34 A" 955 931   -1 A"   932  
35 A" 423 412   17 A"   395  
36 A" 272 265   -30 A"   295  
37 A" 180 176   -59 A"   235  
38 A" 156 152    A"      
39 A" 131 128   -62 A"   190  
The calculated vibrational frequencies were scaled by 0.974

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.