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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3014 66 A' 2948  
2 A 2966 37 A' 2929  
3 A 2949 20 A' 2929  
4 A 2934 30 A' 2904  
5 A 2902 24 A' 2878  
6 A 2888 39 A' 2849  
7 A 1480 29 A' 1451  
8 A 1467 27 A' 1440  
9 A 1450 24 A' 1426  
10 A 1350 2 A' 1348  
11 A 1303 4 A' 1299  
12 A 1230 -7 A' 1237  
13 A 1206 -9 A' 1215  
14 A 1054 -7 A' 1061  
15 A 1009 44 A' 965  
16 A 953 56 A' 897  
17 A 822 -4 A' 826  
18 A 782 -31 A' 813  
19 A 589 -67 A' 656  
20 A 484 -20 A' 504  
21 A 335 -24 A' 359  
22 A 320 -24 A' 344  
23 A 158 -36 A' 194  
24 A 3013 65 A" 2948  
25 A 2956 27 A" 2929  
26 A 2934 42 A" 2892  
27 A 2898 20 A" 2878  
28 A 1459 26 A" 1433  
29 A 1446 41 A" 1405  
30 A 1350 12 A" 1338  
31 A 1346 33 A" 1313  
32 A 1267 -2 A" 1269  
33 A 1255 -4 A" 1259  
34 A 1135 -6 A" 1141  
35 A 1087 -3 A" 1090  
36 A 1062 49 A" 1013  
37 A 914 -15 A" 929  
38 A 891 -14 A" 905  
39 A 784 -7 A" 791  
40 A 622 -66 A" 688  
41 A 378 -20 A" 398  
42 A 219 -23 A" 242  
The calculated vibrational frequencies were scaled by 0.9745

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.