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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3086 138 A' 2948  
2 A 3074 145 A' 2929  
3 A 3065 136 A' 2929  
4 A 2984 80 A' 2904  
5 A 2980 102 A' 2878  
6 A 2957 108 A' 2849  
7 A 1510 59 A' 1451  
8 A 1496 56 A' 1440  
9 A 1490 64 A' 1426  
10 A 1352 4 A' 1348  
11 A 1320 21 A' 1299  
12 A 1225 -12 A' 1237  
13 A 1210 -5 A' 1215  
14 A 1047 -14 A' 1061  
15 A 982 17 A' 965  
16 A 929 32 A' 897  
17 A 813 -13 A' 826  
18 A 790 -23 A' 813  
19 A 673 17 A' 656  
20 A 470 -34 A' 504  
21 A 331 -28 A' 359  
22 A 303 -41 A' 344  
23 A 164 -30 A' 194  
24 A 3078 130 A" 2948  
25 A 3064 135 A" 2929  
26 A 2979 87 A" 2892  
27 A 2958 80 A" 2878  
28 A 1496 63 A" 1433  
29 A 1488 83 A" 1405  
30 A 1357 19 A" 1338  
31 A 1337 24 A" 1313  
32 A 1279 10 A" 1269  
33 A 1249 -10 A" 1259  
34 A 1131 -10 A" 1141  
35 A 1081 -9 A" 1090  
36 A 1040 27 A" 1013  
37 A 903 -26 A" 929  
38 A 887 -18 A" 905  
39 A 777 -14 A" 791  
40 A 693 5 A" 688  
41 A 372 -26 A" 398  
42 A 202 -40 A" 242  
The calculated vibrational frequencies were scaled by 0.9252

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.