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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3415 59 A' 3356  
2 A' 3026 51 A' 2975  
3 A' 2984 57 A' 2927  
4 A' 2963 74 A' 2889  
5 A' 2828 4 A' 2824  
6 A' 1487 3 A' 1484  
7 A' 1468 21 A' 1447  
8 A' 1344 52 A' 1292  
9 A' 1269 -4 A' 1273  
10 A' 1192 -36 A' 1228  
11 A' 1176 -5 A' 1181  
12 A' 1049 75 A' 974  
13 A' 965 45 A' 920  
14 A' 908 7 A' 901  
15 A' 866 -5 A' 871  
16 A' 800 -32 A' 832  
17 A' 702 -87 A' 789  
18 A' 522 -57 A' 579  
19 A' 246 -53 A' 299  
20 A" 3001 34 A" 2967  
21 A" 2975 59 A" 2916  
22 A" 2950 71 A" 2879  
23 A" 2821 3 A" 2818  
24 A" 1474 15 A" 1459  
25 A" 1453 41 A" 1412  
26 A" 1389 48 A" 1341  
27 A" 1287 19 A" 1268  
28 A" 1263 52 A" 1211  
29 A" 1204 1 A" 1203  
30 A" 1157 -14 A" 1171  
31 A" 1103 4 A" 1099  
32 A" 1082 59 A" 1023  
33 A" 906 23 A" 883  
34 A" 844 -4 A" 848  
35 A" 621 21 A" 600  
36 A" 28 -37 A" 65  
The calculated vibrational frequencies were scaled by 0.9613

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.