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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3334 -22 A' 3356  
2 A' 3037 62 A' 2975  
3 A' 2992 65 A' 2927  
4 A' 2978 89 A' 2889  
5 A' 2838 14 A' 2824  
6 A' 1513 29 A' 1484  
7 A' 1485 38 A' 1447  
8 A' 1356 64 A' 1292  
9 A' 1293 20 A' 1273  
10 A' 1201 -27 A' 1228  
11 A' 1199 18 A' 1181  
12 A' 1039 65 A' 974  
13 A' 983 63 A' 920  
14 A' 908 7 A' 901  
15 A' 862 -9 A' 871  
16 A' 809 -23 A' 832  
17 A' 707 -82 A' 789  
18 A' 529 -50 A' 579  
19 A' 273 -26 A' 299  
20 A" 3016 49 A" 2967  
21 A" 2984 68 A" 2916  
22 A" 2970 91 A" 2879  
23 A" 2832 14 A" 2818  
24 A" 1494 35 A" 1459  
25 A" 1465 53 A" 1412  
26 A" 1401 60 A" 1341  
27 A" 1308 40 A" 1268  
28 A" 1282 71 A" 1211  
29 A" 1228 25 A" 1203  
30 A" 1166 -5 A" 1171  
31 A" 1085 -14 A" 1099  
32 A" 1068 45 A" 1023  
33 A" 894 11 A" 883  
34 A" 853 5 A" 848  
35 A" 622 22 A" 600  
36 A" 22 -43 A" 65  
The calculated vibrational frequencies were scaled by 0.9546

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.