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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2990 42 A' 2948  
2 A 2935 6 A' 2929  
3 A 2919 -10 A' 2929  
4 A 2912 8 A' 2904  
5 A 2875 -3 A' 2878  
6 A 2857 8 A' 2849  
7 A 1496 45 A' 1451  
8 A 1489 49 A' 1440  
9 A 1469 43 A' 1426  
10 A 1385 37 A' 1348  
11 A 1333 34 A' 1299  
12 A 1260 23 A' 1237  
13 A 1233 18 A' 1215  
14 A 1082 21 A' 1061  
15 A 1017 52 A' 965  
16 A 971 74 A' 897  
17 A 834 8 A' 826  
18 A 786 -27 A' 813  
19 A 606 -50 A' 656  
20 A 492 -12 A' 504  
21 A 337 -22 A' 359  
22 A 325 -19 A' 344  
23 A 155 -39 A' 194  
24 A 2989 41 A" 2948  
25 A 2927 -2 A" 2929  
26 A 2913 21 A" 2892  
27 A 2871 -7 A" 2878  
28 A 1480 47 A" 1433  
29 A 1464 59 A" 1405  
30 A 1382 44 A" 1338  
31 A 1376 63 A" 1313  
32 A 1301 32 A" 1269  
33 A 1275 16 A" 1259  
34 A 1163 22 A" 1141  
35 A 1101 11 A" 1090  
36 A 1077 64 A" 1013  
37 A 927 -2 A" 929  
38 A 905 0 A" 905  
39 A 798 7 A" 791  
40 A 646 -42 A" 688  
41 A 382 -16 A" 398  
42 A 217 -25 A" 242  
The calculated vibrational frequencies were scaled by 0.9125

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.