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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3445 89 A' 3356  
2 A' 2968 -7 A' 2975  
3 A' 2944 17 A' 2927  
4 A' 2913 24 A' 2889  
5 A' 2814 -10 A' 2824  
6 A' 1526 42 A' 1484  
7 A' 1506 59 A' 1447  
8 A' 1392 100 A' 1292  
9 A' 1312 39 A' 1273  
10 A' 1236 8 A' 1228  
11 A' 1213 32 A' 1181  
12 A' 1062 88 A' 974  
13 A' 979 59 A' 920  
14 A' 919 18 A' 901  
15 A' 869 -2 A' 871  
16 A' 816 -16 A' 832  
17 A' 735 -54 A' 789  
18 A' 543 -36 A' 579  
19 A' 239 -60 A' 299  
20 A" 2947 -20 A" 2967  
21 A" 2932 16 A" 2916  
22 A" 2895 16 A" 2879  
23 A" 2808 -10 A" 2818  
24 A" 1512 53 A" 1459  
25 A" 1490 78 A" 1412  
26 A" 1448 107 A" 1341  
27 A" 1336 68 A" 1268  
28 A" 1312 101 A" 1211  
29 A" 1246 43 A" 1203  
30 A" 1201 30 A" 1171  
31 A" 1134 35 A" 1099  
32 A" 1106 83 A" 1023  
33 A" 916 33 A" 883  
34 A" 860 12 A" 848  
35 A" 638 38 A" 600  
36 A" 23 -42 A" 65  
The calculated vibrational frequencies were scaled by 0.9125

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.