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

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

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3019 71 A' 2948  
2 A 2970 41 A' 2929  
3 A 2957 28 A' 2929  
4 A 2942 38 A' 2904  
5 A 2909 31 A' 2878  
6 A 2897 48 A' 2849  
7 A 1460 9 A' 1451  
8 A 1450 10 A' 1440  
9 A 1437 11 A' 1426  
10 A 1344 -4 A' 1348  
11 A 1295 -4 A' 1299  
12 A 1227 -10 A' 1237  
13 A 1203 -12 A' 1215  
14 A 1052 -9 A' 1061  
15 A 1018 53 A' 965  
16 A 954 57 A' 897  
17 A 816 -10 A' 826  
18 A 797 -16 A' 813  
19 A 605 -51 A' 656  
20 A 468 -36 A' 504  
21 A 331 -28 A' 359  
22 A 315 -29 A' 344  
23 A 155 -39 A' 194  
24 A 3020 72 A" 2948  
25 A 2963 34 A" 2929  
26 A 2943 51 A" 2892  
27 A 2908 30 A" 2878  
28 A 1443 10 A" 1433  
29 A 1433 28 A" 1405  
30 A 1345 7 A" 1338  
31 A 1336 23 A" 1313  
32 A 1262 -7 A" 1269  
33 A 1252 -7 A" 1259  
34 A 1136 -5 A" 1141  
35 A 1093 3 A" 1090  
36 A 1063 50 A" 1013  
37 A 925 -4 A" 929  
38 A 889 -16 A" 905  
39 A 780 -11 A" 791  
40 A 635 -53 A" 688  
41 A 378 -20 A" 398  
42 A 220 -22 A" 242  
The calculated vibrational frequencies were scaled by 0.9537

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.