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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H10S (2H-Thiopyran, tetrahydro-)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3039 91 A' 2948  
2 A 3007 78 A' 2929  
3 A 2993 64 A' 2929  
4 A 2952 48 A' 2904  
5 A 2932 54 A' 2878  
6 A 2921 72 A' 2849  
7 A 1460 9 A' 1451  
8 A 1453 13 A' 1440  
9 A 1435 9 A' 1426  
10 A 1365 17 A' 1348  
11 A 1323 24 A' 1299  
12 A 1240 3 A' 1237  
13 A 1212 -3 A' 1215  
14 A 1071 10 A' 1061  
15 A 1012 47 A' 965  
16 A 963 66 A' 897  
17 A 826 -0 A' 826  
18 A 781 -32 A' 813  
19 A 594 -62 A' 656  
20 A 479 -25 A' 504  
21 A 326 -33 A' 359  
22 A 314 -30 A' 344  
23 A 153 -41 A' 194  
24 A 3039 91 A" 2948  
25 A 3000 71 A" 2929  
26 A 2954 62 A" 2892  
27 A 2929 51 A" 2878  
28 A 1444 11 A" 1433  
29 A 1431 26 A" 1405  
30 A 1366 28 A" 1338  
31 A 1353 40 A" 1313  
32 A 1291 22 A" 1269  
33 A 1258 -1 A" 1259  
34 A 1142 1 A" 1141  
35 A 1088 -2 A" 1090  
36 A 1061 48 A" 1013  
37 A 916 -13 A" 929  
38 A 894 -11 A" 905  
39 A 785 -6 A" 791  
40 A 626 -62 A" 688  
41 A 374 -24 A" 398  
42 A 215 -27 A" 242  
The calculated vibrational frequencies were scaled by 0.9663

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.