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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3023 75 A' 2948  
2 A 2985 56 A' 2929  
3 A 2974 45 A' 2929  
4 A 2944 40 A' 2904  
5 A 2920 42 A' 2878  
6 A 2910 61 A' 2849  
7 A 1466 15 A' 1451  
8 A 1461 21 A' 1440  
9 A 1439 13 A' 1426  
10 A 1369 21 A' 1348  
11 A 1323 24 A' 1299  
12 A 1242 5 A' 1237  
13 A 1221 6 A' 1215  
14 A 1080 19 A' 1061  
15 A 1010 45 A' 965  
16 A 964 67 A' 897  
17 A 828 2 A' 826  
18 A 779 -34 A' 813  
19 A 587 -69 A' 656  
20 A 485 -19 A' 504  
21 A 331 -28 A' 359  
22 A 318 -26 A' 344  
23 A 155 -39 A' 194  
24 A 3024 76 A" 2948  
25 A 2978 49 A" 2929  
26 A 2947 55 A" 2892  
27 A 2919 41 A" 2878  
28 A 1450 17 A" 1433  
29 A 1436 31 A" 1405  
30 A 1371 33 A" 1338  
31 A 1351 38 A" 1313  
32 A 1296 27 A" 1269  
33 A 1260 1 A" 1259  
34 A 1145 4 A" 1141  
35 A 1091 1 A" 1090  
36 A 1062 49 A" 1013  
37 A 918 -11 A" 929  
38 A 898 -7 A" 905  
39 A 790 -1 A" 791  
40 A 616 -72 A" 688  
41 A 378 -20 A" 398  
42 A 221 -21 A" 242  
The calculated vibrational frequencies were scaled by 0.9653

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.