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

AM1

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' 3152 3006    A'      
2 A' 3151 3005    A'      
3 A' 3063 2921    A'      
4 A' 3058 2916    A'      
5 A' 3056 2914    A'      
6 A' 2050 1955   -615 A'   2570  
7 A' 1446 1378   -80 A'   1458  
8 A' 1424 1357   -101 A'   1458  
9 A' 1404 1339   -110 A'   1449  
10 A' 1392 1327   -64 A'   1391  
11 A' 1385 1320   -46 A'   1366  
12 A' 1383 1318   102 A'   1216  
13 A' 1228 1171   11 A'   1160  
14 A' 1055 1006   -26 A'   1032  
15 A' 1011 964   -1 A'   965  
16 A' 1003 956   90 A'   866  
17 A' 905 863   43 A'   820  
18 A' 630 601   7 A'   594  
19 A' 420 401   6 A'   395  
20 A' 373 355   -13 A'   368  
21 A' 254 243   -52 A'   295  
22 A' 175 167    A'      
23 A" 3152 3006    A"      
24 A" 3063 2920    A"      
25 A" 3061 2918    A"      
26 A" 3055 2913    A"      
27 A" 1426 1360   -98 A"   1458  
28 A" 1395 1330   -119 A"   1449  
29 A" 1385 1321   -128 A"   1449  
30 A" 1382 1318   -48 A"   1366  
31 A" 1378 1313   136 A"   1177  
32 A" 1053 1004   -28 A"   1032  
33 A" 1008 961    A"      
34 A" 1007 960   28 A"   932  
35 A" 420 401   6 A"   395  
36 A" 259 247   -48 A"   295  
37 A" 164 156   -79 A"   235  
38 A" 158 151    A"      
39 A" 106 101   -89 A"   190  
The calculated vibrational frequencies were scaled by 0.9535

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.