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

Compare vibrational frequencies in CCCBDB for C5H6S (Thiophene, 3-methyl-)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3132 21 A' 3111  
2 A' 3118 14 A' 3104  
3 A' 3073 11 A' 3062  
4 A' 3001 30 A' 2971  
5 A' 2895 -28 A' 2923  
6 A' 1510 -33 A' 1543  
7 A' 1480 33 A' 1447  
8 A' 1425 18 A' 1407  
9 A' 1373 -12 A' 1385  
10 A' 1337 -36 A' 1373  
11 A' 1222 -12 A' 1234  
12 A' 1140 -14 A' 1154  
13 A' 1081 1 A' 1080  
14 A' 1002 9 A' 993  
15 A' 904 -27 A' 931  
16 A' 787 -70 A' 857  
17 A' 749 -81 A' 830  
18 A' 618 -41 A' 659  
19 A' 504 -38 A' 542  
20 A' 307 -22 A' 329  
21 A" 2985 40 A" 2945  
22 A" 1459 7 A" 1452  
23 A" 1032 -4 A" 1036  
24 A" 674 -200 A" 874  
25 A" 590 -172 A" 762  
26 A" 549 -136 A" 685  
27 A" 366 -228 A" 594  
28 A" 199 -265 A" 464  
29 A" 102 -136 A" 238  
30     A"    
The calculated vibrational frequencies were scaled by 0.976

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.