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

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

CID/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3009 61 A' 2948  
2 A 2965 36 A' 2929  
3 A 2951 22 A' 2929  
4 A 2943 39 A' 2904  
5 A 2912 34 A' 2878  
6 A 2902 53 A' 2849  
7 A 1499 48 A' 1451  
8 A 1494 54 A' 1440  
9 A 1474 48 A' 1426  
10 A 1369 21 A' 1348  
11 A 1328 29 A' 1299  
12 A 1250 13 A' 1237  
13 A 1225 10 A' 1215  
14 A 1060 -1 A' 1061  
15 A 995 30 A' 965  
16 A 955 58 A' 897  
17 A 823 -3 A' 826  
18 A 766 -47 A' 813  
19 A 596 -60 A' 656  
20 A 489 -15 A' 504  
21 A 344 -15 A' 359  
22 A 323 -21 A' 344  
23 A 161 -33 A' 194  
24 A 3009 61 A" 2948  
25 A 2960 31 A" 2929  
26 A 2948 56 A" 2892  
27 A 2909 31 A" 2878  
28 A 1485 52 A" 1433  
29 A 1470 65 A" 1405  
30 A 1371 33 A" 1338  
31 A 1362 49 A" 1313  
32 A 1292 23 A" 1269  
33 A 1280 21 A" 1259  
34 A 1160 19 A" 1141  
35 A 1104 14 A" 1090  
36 A 1037 24 A" 1013  
37 A 910 -19 A" 929  
38 A 884 -21 A" 905  
39 A 780 -11 A" 791  
40 A 626 -62 A" 688  
41 A 386 -12 A" 398  
42 A 226 -16 A" 242  
The calculated vibrational frequencies were scaled by 0.9316

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.