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

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

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3006 58 A' 2948  
2 A 2957 28 A' 2929  
3 A 2943 14 A' 2929  
4 A 2930 26 A' 2904  
5 A 2896 18 A' 2878  
6 A 2884 35 A' 2849  
7 A 1460 9 A' 1451  
8 A 1452 12 A' 1440  
9 A 1437 11 A' 1426  
10 A 1344 -4 A' 1348  
11 A 1297 -2 A' 1299  
12 A 1228 -9 A' 1237  
13 A 1204 -11 A' 1215  
14 A 1052 -9 A' 1061  
15 A 1016 51 A' 965  
16 A 954 57 A' 897  
17 A 818 -8 A' 826  
18 A 793 -20 A' 813  
19 A 602 -54 A' 656  
20 A 480 -24 A' 504  
21 A 336 -23 A' 359  
22 A 322 -22 A' 344  
23 A 155 -39 A' 194  
24 A 3007 59 A" 2948  
25 A 2949 20 A" 2929  
26 A 2931 39 A" 2892  
27 A 2895 17 A" 2878  
28 A 1443 10 A" 1433  
29 A 1433 28 A" 1405  
30 A 1344 6 A" 1338  
31 A 1336 23 A" 1313  
32 A 1263 -6 A" 1269  
33 A 1253 -6 A" 1259  
34 A 1137 -4 A" 1141  
35 A 1090 0 A" 1090  
36 A 1063 50 A" 1013  
37 A 921 -8 A" 929  
38 A 892 -13 A" 905  
39 A 781 -10 A" 791  
40 A 633 -55 A" 688  
41 A 382 -16 A" 398  
42 A 220 -22 A" 242  
The calculated vibrational frequencies were scaled by 0.9466

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.