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

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

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2991 43 A' 2948  
2 A 2940 11 A' 2929  
3 A 2927 -2 A' 2929  
4 A 2918 14 A' 2904  
5 A 2885 7 A' 2878  
6 A 2869 20 A' 2849  
7 A 1485 34 A' 1451  
8 A 1479 39 A' 1440  
9 A 1464 38 A' 1426  
10 A 1375 27 A' 1348  
11 A 1327 28 A' 1299  
12 A 1252 15 A' 1237  
13 A 1226 11 A' 1215  
14 A 1077 16 A' 1061  
15 A 1014 49 A' 965  
16 A 966 69 A' 897  
17 A 831 5 A' 826  
18 A 780 -33 A' 813  
19 A 594 -62 A' 656  
20 A 490 -14 A' 504  
21 A 335 -24 A' 359  
22 A 325 -19 A' 344  
23 A 151 -43 A' 194  
24 A 2991 43 A" 2948  
25 A 2934 5 A" 2929  
26 A 2923 31 A" 2892  
27 A 2880 2 A" 2878  
28 A 1471 38 A" 1433  
29 A 1460 55 A" 1405  
30 A 1373 35 A" 1338  
31 A 1367 54 A" 1313  
32 A 1300 31 A" 1269  
33 A 1267 8 A" 1259  
34 A 1159 18 A" 1141  
35 A 1098 8 A" 1090  
36 A 1071 58 A" 1013  
37 A 922 -7 A" 929  
38 A 902 -3 A" 905  
39 A 796 5 A" 791  
40 A 637 -51 A" 688  
41 A 384 -14 A" 398  
42 A 217 -25 A" 242  
The calculated vibrational frequencies were scaled by 0.8999

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.