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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3376 -155 A1 3531  
2 A1 3173 24 A1 3149  
3 A1 3146 18 A1 3128  
4 A1 1433 -39 A1 1472  
5 A1 1349 -52 A1 1401  
6 A1 1089 -59 A1 1148  
7 A1 1029 -46 A1 1075  
8 A1 972 -45 A1 1017  
9 A1 823 -59 A1 882  
10 A2 818 -46 A2 864  
11 A2 632 -60 A2 692  
12 A2 570 -44 A2 614  
13 B1 773 -54 B1 827  
14 B1 669 -54 B1 722  
15 B1 571 -50 B1 621  
16 B1 345 -130 B1 475  
17 B2 3161 18 B2 3143  
18 B2 3137 18 B2 3119  
19 B2 1505 -13 B2 1519  
20 B2 1384 -41 B2 1424  
21 B2 1225 -63 B2 1288  
22 B2 1067 -67 B2 1134  
23 B2 1001 -48 B2 1049  
24 B2 813 -52 B2 866  
The calculated vibrational frequencies were scaled by 0.9252

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.