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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2984 36 A' 2948  
2 A 2930 1 A' 2929  
3 A 2917 -12 A' 2929  
4 A 2906 2 A' 2904  
5 A 2874 -4 A' 2878  
6 A 2860 11 A' 2849  
7 A 1496 45 A' 1451  
8 A 1491 51 A' 1440  
9 A 1474 48 A' 1426  
10 A 1386 38 A' 1348  
11 A 1333 34 A' 1299  
12 A 1260 23 A' 1237  
13 A 1232 17 A' 1215  
14 A 1078 17 A' 1061  
15 A 1015 50 A' 965  
16 A 973 76 A' 897  
17 A 838 12 A' 826  
18 A 783 -30 A' 813  
19 A 597 -59 A' 656  
20 A 497 -7 A' 504  
21 A 340 -19 A' 359  
22 A 329 -15 A' 344  
23 A 158 -36 A' 194  
24 A 2984 36 A" 2948  
25 A 2928 -1 A" 2929  
26 A 2909 17 A" 2892  
27 A 2872 -6 A" 2878  
28 A 1482 49 A" 1433  
29 A 1471 66 A" 1405  
30 A 1385 47 A" 1338  
31 A 1374 61 A" 1313  
32 A 1302 33 A" 1269  
33 A 1280 21 A" 1259  
34 A 1167 26 A" 1141  
35 A 1105 15 A" 1090  
36 A 1066 53 A" 1013  
37 A 928 -1 A" 929  
38 A 905 0 A" 905  
39 A 799 8 A" 791  
40 A 634 -54 A" 688  
41 A 390 -8 A" 398  
42 A 222 -20 A" 242  
The calculated vibrational frequencies were scaled by 0.9029

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.