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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3076 128 A' 2948  
2 A 3065 136 A' 2929  
3 A 3058 129 A' 2929  
4 A 2975 71 A' 2904  
5 A 2971 93 A' 2878  
6 A 2953 104 A' 2849  
7 A 1498 47 A' 1451  
8 A 1484 44 A' 1440  
9 A 1479 53 A' 1426  
10 A 1352 4 A' 1348  
11 A 1318 19 A' 1299  
12 A 1222 -15 A' 1237  
13 A 1206 -9 A' 1215  
14 A 1045 -16 A' 1061  
15 A 989 24 A' 965  
16 A 929 32 A' 897  
17 A 810 -16 A' 826  
18 A 798 -15 A' 813  
19 A 681 25 A' 656  
20 A 468 -36 A' 504  
21 A 331 -28 A' 359  
22 A 302 -42 A' 344  
23 A 163 -31 A' 194  
24 A 3069 121 A" 2948  
25 A 3057 128 A" 2929  
26 A 2971 79 A" 2892  
27 A 2954 76 A" 2878  
28 A 1485 52 A" 1433  
29 A 1477 72 A" 1405  
30 A 1360 22 A" 1338  
31 A 1335 22 A" 1313  
32 A 1279 10 A" 1269  
33 A 1244 -15 A" 1259  
34 A 1131 -10 A" 1141  
35 A 1076 -14 A" 1090  
36 A 1048 35 A" 1013  
37 A 910 -19 A" 929  
38 A 888 -17 A" 905  
39 A 777 -14 A" 791  
40 A 703 15 A" 688  
41 A 371 -27 A" 398  
42 A 202 -40 A" 242  
The calculated vibrational frequencies were scaled by 0.8924

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.