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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3330 -26 A' 3356  
2 A' 3039 64 A' 2975  
3 A' 2993 66 A' 2927  
4 A' 2980 91 A' 2889  
5 A' 2835 11 A' 2824  
6 A' 1516 32 A' 1484  
7 A' 1488 41 A' 1447  
8 A' 1356 64 A' 1292  
9 A' 1293 20 A' 1273  
10 A' 1201 -27 A' 1228  
11 A' 1199 18 A' 1181  
12 A' 1038 64 A' 974  
13 A' 984 64 A' 920  
14 A' 906 5 A' 901  
15 A' 861 -10 A' 871  
16 A' 809 -23 A' 832  
17 A' 707 -82 A' 789  
18 A' 529 -50 A' 579  
19 A' 273 -26 A' 299  
20 A" 3018 51 A" 2967  
21 A" 2985 69 A" 2916  
22 A" 2972 93 A" 2879  
23 A" 2829 11 A" 2818  
24 A" 1497 38 A" 1459  
25 A" 1469 57 A" 1412  
26 A" 1401 60 A" 1341  
27 A" 1308 40 A" 1268  
28 A" 1282 71 A" 1211  
29 A" 1228 25 A" 1203  
30 A" 1166 -5 A" 1171  
31 A" 1085 -14 A" 1099  
32 A" 1065 42 A" 1023  
33 A" 892 9 A" 883  
34 A" 854 6 A" 848  
35 A" 623 23 A" 600  
36 A" 29 -36 A" 65  
The calculated vibrational frequencies were scaled by 0.9612

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.