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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3029 81 A' 2948  
2 A 2988 59 A' 2929  
3 A 2971 42 A' 2929  
4 A 2958 54 A' 2904  
5 A 2928 50 A' 2878  
6 A 2918 69 A' 2849  
7 A 1470 19 A' 1451  
8 A 1460 20 A' 1440  
9 A 1444 18 A' 1426  
10 A 1341 -7 A' 1348  
11 A 1306 7 A' 1299  
12 A 1229 -8 A' 1237  
13 A 1209 -6 A' 1215  
14 A 1044 -17 A' 1061  
15 A 999 34 A' 965  
16 A 951 54 A' 897  
17 A 812 -14 A' 826  
18 A 784 -29 A' 813  
19 A 605 -51 A' 656  
20 A 472 -32 A' 504  
21 A 341 -18 A' 359  
22 A 311 -33 A' 344  
23 A 157 -37 A' 194  
24 A 3029 81 A" 2948  
25 A 2981 52 A" 2929  
26 A 2960 68 A" 2892  
27 A 2927 49 A" 2878  
28 A 1453 20 A" 1433  
29 A 1441 36 A" 1405  
30 A 1347 9 A" 1338  
31 A 1338 25 A" 1313  
32 A 1266 -3 A" 1269  
33 A 1261 2 A" 1259  
34 A 1144 3 A" 1141  
35 A 1091 1 A" 1090  
36 A 1053 40 A" 1013  
37 A 913 -16 A" 929  
38 A 877 -28 A" 905  
39 A 773 -18 A" 791  
40 A 632 -56 A" 688  
41 A 380 -18 A" 398  
42 A 227 -15 A" 242  
The calculated vibrational frequencies were scaled by 0.9567

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.