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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3263 -93 A' 3356  
2 A' 3051 76 A' 2975  
3 A' 3007 80 A' 2927  
4 A' 2993 104 A' 2889  
5 A' 2832 8 A' 2824  
6 A' 1536 52 A' 1484  
7 A' 1512 65 A' 1447  
8 A' 1363 71 A' 1292  
9 A' 1299 26 A' 1273  
10 A' 1203 -25 A' 1228  
11 A' 1194 13 A' 1181  
12 A' 1031 57 A' 974  
13 A' 990 70 A' 920  
14 A' 891 -10 A' 901  
15 A' 846 -25 A' 871  
16 A' 808 -24 A' 832  
17 A' 707 -82 A' 789  
18 A' 535 -44 A' 579  
19 A' 280 -19 A' 299  
20 A" 3028 61 A" 2967  
21 A" 2996 80 A" 2916  
22 A" 2988 109 A" 2879  
23 A" 2823 5 A" 2818  
24 A" 1517 58 A" 1459  
25 A" 1495 83 A" 1412  
26 A" 1402 61 A" 1341  
27 A" 1316 48 A" 1268  
28 A" 1287 76 A" 1211  
29 A" 1231 28 A" 1203  
30 A" 1166 -5 A" 1171  
31 A" 1087 -12 A" 1099  
32 A" 1032 9 A" 1023  
33 A" 879 -4 A" 883  
34 A" 852 4 A" 848  
35 A" 624 24 A" 600  
36 A" 49 -16 A" 65  
The calculated vibrational frequencies were scaled by 0.9945

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.