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

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

CISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3013 65 A' 2948  
2 A 2959 30 A' 2929  
3 A 2948 19 A' 2929  
4 A 2938 34 A' 2904  
5 A 2905 27 A' 2878  
6 A 2890 41 A' 2849  
7 A 1496 45 A' 1451  
8 A 1490 50 A' 1440  
9 A 1471 45 A' 1426  
10 A 1382 34 A' 1348  
11 A 1332 33 A' 1299  
12 A 1256 19 A' 1237  
13 A 1230 15 A' 1215  
14 A 1079 18 A' 1061  
15 A 1022 57 A' 965  
16 A 970 73 A' 897  
17 A 833 7 A' 826  
18 A 791 -22 A' 813  
19 A 603 -53 A' 656  
20 A 492 -12 A' 504  
21 A 341 -18 A' 359  
22 A 328 -16 A' 344  
23 A 161 -33 A' 194  
24 A 3013 65 A" 2948  
25 A 2955 26 A" 2929  
26 A 2941 49 A" 2892  
27 A 2902 24 A" 2878  
28 A 1482 49 A" 1433  
29 A 1468 63 A" 1405  
30 A 1379 41 A" 1338  
31 A 1370 57 A" 1313  
32 A 1303 34 A" 1269  
33 A 1275 16 A" 1259  
34 A 1160 19 A" 1141  
35 A 1103 13 A" 1090  
36 A 1074 61 A" 1013  
37 A 929 -0 A" 929  
38 A 907 2 A" 905  
39 A 795 4 A" 791  
40 A 636 -52 A" 688  
41 A 386 -12 A" 398  
42 A 224 -18 A" 242  
The calculated vibrational frequencies were scaled by 0.9378

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.