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

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

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2998 50 A' 2948  
2 A 2953 24 A' 2929  
3 A 2934 5 A' 2929  
4 A 2926 22 A' 2904  
5 A 2896 18 A' 2878  
6 A 2878 29 A' 2849  
7 A 1477 26 A' 1451  
8 A 1470 30 A' 1440  
9 A 1456 30 A' 1426  
10 A 1372 24 A' 1348  
11 A 1321 22 A' 1299  
12 A 1246 9 A' 1237  
13 A 1212 -3 A' 1215  
14 A 1067 6 A' 1061  
15 A 1011 46 A' 965  
16 A 964 67 A' 897  
17 A 824 -2 A' 826  
18 A 780 -33 A' 813  
19 A 599 -57 A' 656  
20 A 484 -20 A' 504  
21 A 333 -26 A' 359  
22 A 322 -22 A' 344  
23 A 151 -43 A' 194  
24 A 2997 49 A" 2948  
25 A 2944 15 A" 2929  
26 A 2928 36 A" 2892  
27 A 2888 10 A" 2878  
28 A 1463 30 A" 1433  
29 A 1451 46 A" 1405  
30 A 1373 35 A" 1338  
31 A 1364 51 A" 1313  
32 A 1289 20 A" 1269  
33 A 1260 1 A" 1259  
34 A 1152 11 A" 1141  
35 A 1089 -1 A" 1090  
36 A 1066 53 A" 1013  
37 A 917 -12 A" 929  
38 A 897 -8 A" 905  
39 A 790 -1 A" 791  
40 A 638 -50 A" 688  
41 A 381 -17 A" 398  
42 A 215 -27 A" 242  
The calculated vibrational frequencies were scaled by 0.9014

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.