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

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

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3013 65 A' 2948  
2 A 2968 39 A' 2929  
3 A 2953 24 A' 2929  
4 A 2925 21 A' 2904  
5 A 2896 18 A' 2878  
6 A 2882 33 A' 2849  
7 A 1478 27 A' 1451  
8 A 1469 29 A' 1440  
9 A 1446 20 A' 1426  
10 A 1373 25 A' 1348  
11 A 1329 30 A' 1299  
12 A 1239 2 A' 1237  
13 A 1219 4 A' 1215  
14 A 1078 17 A' 1061  
15 A 1013 48 A' 965  
16 A 965 68 A' 897  
17 A 815 -11 A' 826  
18 A 784 -29 A' 813  
19 A 599 -57 A' 656  
20 A 470 -34 A' 504  
21 A 329 -30 A' 359  
22 A 312 -32 A' 344  
23 A 158 -36 A' 194  
24 A 3013 65 A" 2948  
25 A 2960 31 A" 2929  
26 A 2926 34 A" 2892  
27 A 2894 16 A" 2878  
28 A 1459 26 A" 1433  
29 A 1441 36 A" 1405  
30 A 1369 31 A" 1338  
31 A 1353 40 A" 1313  
32 A 1296 27 A" 1269  
33 A 1254 -5 A" 1259  
34 A 1137 -4 A" 1141  
35 A 1092 2 A" 1090  
36 A 1062 49 A" 1013  
37 A 918 -11 A" 929  
38 A 889 -16 A" 905  
39 A 784 -7 A" 791  
40 A 626 -62 A" 688  
41 A 361 -37 A" 398  
42 A 217 -25 A" 242  
The calculated vibrational frequencies were scaled by 0.976

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.