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

Compare vibrational frequencies in CCCBDB for C4H6S (Thiophene, 2,5-dihydro-)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3104 39 A1 3065 B1 and B2 switched
2 A1 2982 46 A1 2936  
3 A1 1638 -9 A1 1647  
4 A1 1479 28 A1 1451  
5 A1 1241 -32 A1 1273  
6 A1 1145 26 A1 1119  
7 A1 902 -51 A1 953  
8 A1 632 -84 A1 716  
9 A1 481 -25 A1 506  
10 A2 3023 120 A2 2903  
11 A2 1134 22 A2 1112  
12 A2 932 38 A2 894  
13 A2 900   A2   641 cm-1 dropped as unlikely
14 A2 360 -23 A2 383  
15 B1 3026 90 B1 2936 B1 and B2 switched
16 B1 1126 12 B1 1114  
17 B1 841 -52 B1 893  
18 B1 662 -7 B1 669  
19 B1 117   B1    
20 B2 3078 13 B2 3065 B1 and B2 switched
21 B2 2982 116 B2 2866  
22 B2 1480 29 B2 1451  
23 B2 1349 6 B2 1343  
24 B2 1203 -24 B2 1227  
25 B2 930 -31 B2 961  
26 B2 799 -25 B2 824  
27 B2 553 -112 B2 665  
The calculated vibrational frequencies were scaled by 0.9945

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.