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

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

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3024 76 A' 2948  
2 A 2971 42 A' 2929  
3 A 2958 29 A' 2929  
4 A 2949 45 A' 2904  
5 A 2913 35 A' 2878  
6 A 2902 53 A' 2849  
7 A 1483 32 A' 1451  
8 A 1473 33 A' 1440  
9 A 1459 33 A' 1426  
10 A 1360 12 A' 1348  
11 A 1310 11 A' 1299  
12 A 1236 -1 A' 1237  
13 A 1212 -3 A' 1215  
14 A 1058 -3 A' 1061  
15 A 1011 46 A' 965  
16 A 960 63 A' 897  
17 A 830 4 A' 826  
18 A 786 -27 A' 813  
19 A 581 -75 A' 656  
20 A 490 -14 A' 504  
21 A 341 -18 A' 359  
22 A 325 -19 A' 344  
23 A 161 -33 A' 194  
24 A 3024 76 A" 2948  
25 A 2965 36 A" 2929  
26 A 2951 59 A" 2892  
27 A 2911 33 A" 2878  
28 A 1465 32 A" 1433  
29 A 1456 51 A" 1405  
30 A 1363 25 A" 1338  
31 A 1351 38 A" 1313  
32 A 1275 6 A" 1269  
33 A 1264 5 A" 1259  
34 A 1146 5 A" 1141  
35 A 1092 2 A" 1090  
36 A 1062 49 A" 1013  
37 A 918 -11 A" 929  
38 A 896 -9 A" 905  
39 A 789 -2 A" 791  
40 A 613 -75 A" 688  
41 A 386 -12 A" 398  
42 A 224 -18 A" 242  
The calculated vibrational frequencies were scaled by 0.962

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.