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

Compare vibrational frequencies in CCCBDB for C4H4S (Thiophene)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3140 14 A1 3126  
2 A1 3098 -0 A1 3098  
3 A1 1368 -41 A1 1409  
4 A1 1326 -34 A1 1360  
5 A1 1085 2 A1 1083  
6 A1 1000 -36 A1 1036  
7 A1 766 -106 A1 872  
8 A1 569 -39 A1 608  
9 A2 633 -234 A2 867  
10 A2 563 -125 A2 688  
11 A2 149 -418 A2 567  
12 B1 696 -143 B1 839  
13 B1 627 -85 B1 712  
14 B1 376 -76 B1 452  
15 B2 3134 9 B2 3125  
16 B2 3082 -4 B2 3086  
17 B2 1449 -55 B2 1504  
18 B2 1236 -20 B2 1256  
19 B2 1080 -5 B2 1085  
20 B2 836 -67 B2 903  
21 B2 671 -80 B2 751  
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.