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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3397 41 A' 3356  
2 A' 3033 58 A' 2975  
3 A' 2997 70 A' 2927  
4 A' 2985 96 A' 2889  
5 A' 2840 16 A' 2824  
6 A' 1474 -10 A' 1484  
7 A' 1452 5 A' 1447  
8 A' 1329 37 A' 1292  
9 A' 1263 -10 A' 1273  
10 A' 1189 -39 A' 1228  
11 A' 1174 -7 A' 1181  
12 A' 1026 52 A' 974  
13 A' 967 47 A' 920  
14 A' 901 0 A' 901  
15 A' 866 -5 A' 871  
16 A' 834 2 A' 832  
17 A' 741 -48 A' 789  
18 A' 560 -19 A' 579  
19 A' 285 -14 A' 299  
20 A" 3013 46 A" 2967  
21 A" 2992 76 A" 2916  
22 A" 2977 98 A" 2879  
23 A" 2836 18 A" 2818  
24 A" 1457 -2 A" 1459  
25 A" 1439 27 A" 1412  
26 A" 1375 34 A" 1341  
27 A" 1271 3 A" 1268  
28 A" 1249 38 A" 1211  
29 A" 1199 -4 A" 1203  
30 A" 1151 -20 A" 1171  
31 A" 1085 -14 A" 1099  
32 A" 1053 30 A" 1023  
33 A" 895 12 A" 883  
34 A" 843 -5 A" 848  
35 A" 622 22 A" 600  
36 A" 97 32 A" 65  
The calculated vibrational frequencies were scaled by 0.9981

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.