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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3384 -147 A1 3531  
2 A1 3172 23 A1 3149  
3 A1 3145 17 A1 3128  
4 A1 1438 -34 A1 1472  
5 A1 1364 -37 A1 1401  
6 A1 1100 -48 A1 1148  
7 A1 1030 -45 A1 1075  
8 A1 976 -41 A1 1017  
9 A1 821 -61 A1 882  
10 A2 821 -43 A2 864  
11 A2 637 -55 A2 692  
12 A2 574 -40 A2 614  
13 B1 775 -51 B1 827  
14 B1 670 -52 B1 722  
15 B1 576 -45 B1 621  
16 B1 368 -107 B1 475  
17 B2 3160 17 B2 3143  
18 B2 3136 17 B2 3119  
19 B2 1510 -8 B2 1519  
20 B2 1400 -25 B2 1424  
21 B2 1216 -72 B2 1288  
22 B2 1065 -69 B2 1134  
23 B2 1003 -46 B2 1049  
24 B2 808 -58 B2 866  
The calculated vibrational frequencies were scaled by 0.9136

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.