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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3103 38 A1 3065 B1 and B2 switched
2 A1 2967 31 A1 2936  
3 A1 1647 -0 A1 1647  
4 A1 1472 21 A1 1451  
5 A1 1247 -26 A1 1273  
6 A1 1137 18 A1 1119  
7 A1 924 -29 A1 953  
8 A1 629 -87 A1 716  
9 A1 478 -28 A1 506  
10 A2 3008 105 A2 2903  
11 A2 1110 -2 A2 1112  
12 A2 935 41 A2 894  
13 A2 923   A2   641 cm-1 dropped as unlikely
14 A2 367 -16 A2 383  
15 B1 3010 74 B1 2936 B1 and B2 switched
16 B1 1104 -10 B1 1114  
17 B1 867 -26 B1 893  
18 B1 668 -1 B1 669  
19 B1 121   B1    
20 B2 3077 12 B2 3065 B1 and B2 switched
21 B2 2967 101 B2 2866  
22 B2 1471 20 B2 1451  
23 B2 1347 4 B2 1343  
24 B2 1212 -15 B2 1227  
25 B2 955 -6 B2 961  
26 B2 795 -29 B2 824  
27 B2 552 -113 B2 665  
The calculated vibrational frequencies were scaled by 0.9924

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.