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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3018 70 A' 2948  
2 A 2981 52 A' 2929  
3 A 2969 40 A' 2929  
4 A 2939 35 A' 2904  
5 A 2915 37 A' 2878  
6 A 2905 56 A' 2849  
7 A 1464 13 A' 1451  
8 A 1458 18 A' 1440  
9 A 1438 12 A' 1426  
10 A 1367 19 A' 1348  
11 A 1324 25 A' 1299  
12 A 1241 4 A' 1237  
13 A 1220 5 A' 1215  
14 A 1079 18 A' 1061  
15 A 1009 44 A' 965  
16 A 963 66 A' 897  
17 A 829 3 A' 826  
18 A 778 -35 A' 813  
19 A 591 -65 A' 656  
20 A 486 -18 A' 504  
21 A 330 -29 A' 359  
22 A 318 -26 A' 344  
23 A 154 -40 A' 194  
24 A 3019 71 A" 2948  
25 A 2974 45 A" 2929  
26 A 2942 50 A" 2892  
27 A 2915 37 A" 2878  
28 A 1447 14 A" 1433  
29 A 1434 29 A" 1405  
30 A 1369 31 A" 1338  
31 A 1349 36 A" 1313  
32 A 1298 29 A" 1269  
33 A 1257 -2 A" 1259  
34 A 1145 4 A" 1141  
35 A 1090 -0 A" 1090  
36 A 1060 47 A" 1013  
37 A 917 -12 A" 929  
38 A 898 -7 A" 905  
39 A 788 -3 A" 791  
40 A 624 -64 A" 688  
41 A 376 -22 A" 398  
42 A 218 -24 A" 242  
The calculated vibrational frequencies were scaled by 0.9631

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.