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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3299 -57 A' 3356  
2 A' 3030 55 A' 2975  
3 A' 2988 61 A' 2927  
4 A' 2975 86 A' 2889  
5 A' 2832 8 A' 2824  
6 A' 1524 40 A' 1484  
7 A' 1498 51 A' 1447  
8 A' 1360 68 A' 1292  
9 A' 1294 21 A' 1273  
10 A' 1202 -26 A' 1228  
11 A' 1196 15 A' 1181  
12 A' 1030 56 A' 974  
13 A' 979 59 A' 920  
14 A' 895 -6 A' 901  
15 A' 848 -23 A' 871  
16 A' 805 -27 A' 832  
17 A' 707 -82 A' 789  
18 A' 530 -49 A' 579  
19 A' 270 -29 A' 299  
20 A" 3008 41 A" 2967  
21 A" 2979 63 A" 2916  
22 A" 2968 89 A" 2879  
23 A" 2825 7 A" 2818  
24 A" 1507 48 A" 1459  
25 A" 1481 69 A" 1412  
26 A" 1403 62 A" 1341  
27 A" 1313 45 A" 1268  
28 A" 1285 74 A" 1211  
29 A" 1230 27 A" 1203  
30 A" 1167 -4 A" 1171  
31 A" 1087 -12 A" 1099  
32 A" 1051 28 A" 1023  
33 A" 881 -2 A" 883  
34 A" 852 4 A" 848  
35 A" 625 25 A" 600  
36 A" 34 -31 A" 65  
The calculated vibrational frequencies were scaled by 0.962

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.