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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3378 -152 A1 3531  
2 A1 3153 4 A1 3149  
3 A1 3126 -2 A1 3128  
4 A1 1437 -35 A1 1472  
5 A1 1351 -50 A1 1401  
6 A1 1093 -55 A1 1148  
7 A1 1022 -53 A1 1075  
8 A1 971 -46 A1 1017  
9 A1 821 -61 A1 882  
10 A2 839 -25 A2 864  
11 A2 661 -31 A2 692  
12 A2 576 -38 A2 614  
13 B1 798 -29 B1 827  
14 B1 684 -39 B1 722  
15 B1 573 -47 B1 621  
16 B1 378 -96 B1 475  
17 B2 3141 -2 B2 3143  
18 B2 3117 -2 B2 3119  
19 B2 1513 -5 B2 1519  
20 B2 1394 -30 B2 1424  
21 B2 1222 -66 B2 1288  
22 B2 1063 -71 B2 1134  
23 B2 1003 -46 B2 1049  
24 B2 811 -55 B2 866  
The calculated vibrational frequencies were scaled by 0.8924

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.