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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2997 49 A' 2948  
2 A 2952 23 A' 2929  
3 A 2940 11 A' 2929  
4 A 2927 23 A' 2904  
5 A 2900 22 A' 2878  
6 A 2888 39 A' 2849  
7 A 1503 52 A' 1451  
8 A 1497 57 A' 1440  
9 A 1479 53 A' 1426  
10 A 1376 28 A' 1348  
11 A 1335 36 A' 1299  
12 A 1257 20 A' 1237  
13 A 1232 17 A' 1215  
14 A 1065 4 A' 1061  
15 A 994 29 A' 965  
16 A 958 61 A' 897  
17 A 829 3 A' 826  
18 A 760 -53 A' 813  
19 A 592 -64 A' 656  
20 A 495 -9 A' 504  
21 A 344 -15 A' 359  
22 A 325 -19 A' 344  
23 A 159 -35 A' 194  
24 A 2997 49 A" 2948  
25 A 2948 19 A" 2929  
26 A 2935 43 A" 2892  
27 A 2897 19 A" 2878  
28 A 1487 54 A" 1433  
29 A 1475 70 A" 1405  
30 A 1381 43 A" 1338  
31 A 1369 56 A" 1313  
32 A 1296 27 A" 1269  
33 A 1289 30 A" 1259  
34 A 1170 29 A" 1141  
35 A 1111 21 A" 1090  
36 A 1030 17 A" 1013  
37 A 913 -16 A" 929  
38 A 882 -23 A" 905  
39 A 785 -6 A" 791  
40 A 625 -63 A" 688  
41 A 390 -8 A" 398  
42 A 225 -17 A" 242  
The calculated vibrational frequencies were scaled by 0.9056

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.