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

Compare vibrational frequencies in CCCBDB for C4H5N (Pyrrole)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3382 -149 A1 3531  
2 A1 3098 -51 A1 3149  
3 A1 3070 -58 A1 3128  
4 A1 1458 -14 A1 1472  
5 A1 1359 -43 A1 1401  
6 A1 1099 -49 A1 1148  
7 A1 998 -76 A1 1075  
8 A1 967 -50 A1 1017  
9 A1 820 -61 A1 882  
10 A2 897 33 A2 864  
11 A2 736 43 A2 692  
12 A2 586 -28 A2 614  
13 B1 874 47 B1 827  
14 B1 732 10 B1 722  
15 B1 569 -51 B1 621  
16 B1 362 -113 B1 475  
17 B2 3088 -56 B2 3143  
18 B2 3059 -60 B2 3119  
19 B2 1555 37 B2 1519  
20 B2 1413 -12 B2 1424  
21 B2 1232 -56 B2 1288  
22 B2 1064 -70 B2 1134  
23 B2 1015 -34 B2 1049  
24 B2 813 -53 B2 866  
The calculated vibrational frequencies were scaled by 0.8165

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.