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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3317 -39 A' 3356  
2 A' 3034 59 A' 2975  
3 A' 2989 62 A' 2927  
4 A' 2975 86 A' 2889  
5 A' 2827 3 A' 2824  
6 A' 1503 19 A' 1484  
7 A' 1477 30 A' 1447  
8 A' 1348 56 A' 1292  
9 A' 1286 13 A' 1273  
10 A' 1193 -35 A' 1228  
11 A' 1192 11 A' 1181  
12 A' 1032 58 A' 974  
13 A' 977 57 A' 920  
14 A' 903 2 A' 901  
15 A' 859 -12 A' 871  
16 A' 804 -28 A' 832  
17 A' 701 -88 A' 789  
18 A' 524 -55 A' 579  
19 A' 272 -27 A' 299  
20 A" 3013 46 A" 2967  
21 A" 2982 66 A" 2916  
22 A" 2967 88 A" 2879  
23 A" 2823 5 A" 2818  
24 A" 1484 25 A" 1459  
25 A" 1458 46 A" 1412  
26 A" 1391 50 A" 1341  
27 A" 1301 33 A" 1268  
28 A" 1275 64 A" 1211  
29 A" 1220 17 A" 1203  
30 A" 1156 -15 A" 1171  
31 A" 1076 -23 A" 1099  
32 A" 1060 37 A" 1023  
33 A" 890 7 A" 883  
34 A" 847 -1 A" 848  
35 A" 610 10 A" 600  
36 A" 28 -37 A" 65  
The calculated vibrational frequencies were scaled by 0.9549

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.